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| SMILES: | O=C(Nc1cccnc1)C1C2C1CC\C=C/CC\C=C\CC2 |
| InChI: | InChI=1/C19H24N2O/c22-19(21-15-10-9-13-20-14-15)18-16-11-7-5-3-1-2-4-6-8-12-17(16)18/h3-6,9-10,13-14,16-18H,1-2,7-8,11-12H2,(H,21,22)/b5-3-,6-4+/t16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.414 g/mol | logS: -3.35921 | SlogP: 4.3489 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820792 | Sterimol/B1: 2.47547 | Sterimol/B2: 4.892 | Sterimol/B3: 5.0165 | |||
| Sterimol/B4: 5.64177 | Sterimol/L: 16.2665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.257 | Positive charged surface: 407.492 | Negative charged surface: 153.766 | Volume: 318.25 | |||
| Hydrophobic surface: 458.546 | Hydrophilic surface: 102.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.