Molecule Type | heteromolecule |
Residue Name (RNME) | OWBS |
Formula | C18H20N4O |
IUPAC InChI Key | JHKRDZRBXUPNFP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H20N4O/c1-12-7-8-14(11-13(12)2)20-18-21-16-6-4-3-5-15(16)17(22-18)19-9-10-23/h3-8,11,19-20,23H,9-10H2,1-2H3 |
IUPAC Name | 2-[[2-[(3,4-dimethylphenyl)amino]quinazolin-4-yl]amino]ethanol |
Common Name | |
Canonical SMILES (Daylight) | OCCN[C]1=[N]=[C](=[N]=c2c=1cccc2)Nc1ccc(c(c1)C)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713828 |
ChEMBL ID | 602413 |
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 | 2:42:18 (hh:mm:ss) |
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