| Molecule Type | heteromolecule |
| Residue Name (RNME) | 301S |
| Formula | C19H18N4O2 |
| IUPAC InChI Key | CLEKEHLFYCCKRW-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H18N4O2/c1-24-13-5-3-12(4-6-13)10-20-19-18-17(21-11-22-19)15-8-7-14(25-2)9-16(15)23-18/h3-9,11,20,23H,10H2,1-2H3 |
| IUPAC Name | 7-methoxy-N-[(4-methoxyphenyl)methyl]-5H-pyrimido[5,6-b]indol-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc(cc1)CNC1=[N]=[CH]=[N]=[C]2=C1Nc1c2ccc(c1)OC |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1713799 |
| ChEMBL ID | 578093 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 3:12:03 (hh:mm:ss) |
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