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| SMILES: | O=C1NC(=Nc2c1cccc2)CN(C(=O)Nc1ccccc1C)C1CCCCC1 |
| InChI: | InChI=1/C23H26N4O2/c1-16-9-5-7-13-19(16)25-23(29)27(17-10-3-2-4-11-17)15-21-24-20-14-8-6-12-18(20)22(28)26-21/h5-9,12-14,17H,2-4,10-11,15H2,1H3,(H,25,29)(H,24,26,28) |
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Potential Energy Epot(MMFF94)=78.1885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.487 g/mol | logS: -5.55472 | SlogP: 4.63522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.28495 | Sterimol/B1: 3.66251 | Sterimol/B2: 3.90424 | Sterimol/B3: 5.86316 | |||
| Sterimol/B4: 9.44864 | Sterimol/L: 13.9297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.928 | Positive charged surface: 415.933 | Negative charged surface: 227.995 | Volume: 382.5 | |||
| Hydrophobic surface: 557.485 | Hydrophilic surface: 86.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.