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| SMILES: | O=C(Nc1c2CCCCc2nc2c1cccc2)c1ccc(cc1)C(C)(C)C |
| InChI: | InChI=1/C24H26N2O/c1-24(2,3)17-14-12-16(13-15-17)23(27)26-22-18-8-4-6-10-20(18)25-21-11-7-5-9-19(21)22/h4,6,8,10,12-15H,5,7,9,11H2,1-3H3,(H,25,26,27) |
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Potential Energy Epot(MMFF94)=120.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.485 g/mol | logS: -7.0518 | SlogP: 5.66334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589629 | Sterimol/B1: 3.46322 | Sterimol/B2: 4.12774 | Sterimol/B3: 5.54947 | |||
| Sterimol/B4: 6.7188 | Sterimol/L: 16.5053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.303 | Positive charged surface: 407.653 | Negative charged surface: 227.716 | Volume: 369.25 | |||
| Hydrophobic surface: 545.741 | Hydrophilic surface: 93.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.