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| SMILES: | O=C(NC(C)c1ccccc1)c1ccc(cc1)C1CCC(CC1)CCC |
| InChI: | InChI=1/C24H31NO/c1-3-7-19-10-12-21(13-11-19)22-14-16-23(17-15-22)24(26)25-18(2)20-8-5-4-6-9-20/h4-6,8-9,14-19,21H,3,7,10-13H2,1-2H3,(H,25,26)/t18-,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.5721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.518 g/mol | logS: -8.11976 | SlogP: 6.347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430328 | Sterimol/B1: 3.19414 | Sterimol/B2: 3.89095 | Sterimol/B3: 4.72383 | |||
| Sterimol/B4: 6.61935 | Sterimol/L: 20.6971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.618 | Positive charged surface: 449.364 | Negative charged surface: 232.254 | Volume: 382.5 | |||
| Hydrophobic surface: 604.003 | Hydrophilic surface: 77.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.