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| SMILES: | O=C(NC1CCC(CC1)C)CCc1c2c(n(c1)Cc1cc(ccc1C)C)cccc2 |
| InChI: | InChI=1/C27H34N2O/c1-19-9-13-24(14-10-19)28-27(30)15-12-22-17-29(26-7-5-4-6-25(22)26)18-23-16-20(2)8-11-21(23)3/h4-8,11,16-17,19,24H,9-10,12-15,18H2,1-3H3,(H,28,30)/t19-,24+ |
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Potential Energy Epot(MMFF94)=71.4161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.582 g/mol | logS: -6.36041 | SlogP: 6.20031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556949 | Sterimol/B1: 3.98364 | Sterimol/B2: 4.27755 | Sterimol/B3: 5.88007 | |||
| Sterimol/B4: 6.25743 | Sterimol/L: 20.0028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.986 | Positive charged surface: 488.182 | Negative charged surface: 242.94 | Volume: 434 | |||
| Hydrophobic surface: 665.254 | Hydrophilic surface: 70.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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.