| Molecule Type | heteromolecule |
| Residue Name (RNME) | NMKO |
| Formula | C17H22N4 |
| IUPAC InChI Key | RKGZMCIANJEAPP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H23N4/c1-14-4-5-16(15(2)12-14)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12,20H,8-11,13H2,1-2H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | Cc1ccc(c(c1)C)C[NH]1CCN(CC1)[C]1=NC=CC=[N]=1 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1727232 |
| ChEMBL ID | 1494300 |
| 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 | 1:29:44 (hh:mm:ss) |
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