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| SMILES: | O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NCc1ncccc1 |
| InChI: | InChI=1/C24H29N3O3/c1-17-8-7-12-24(14-17)27(23(29)20-11-4-3-9-18(20)2)21(16-30-24)22(28)26-15-19-10-5-6-13-25-19/h3-6,9-11,13,17,21H,7-8,12,14-16H2,1-2H3,(H,26,28)/t17-,21+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -5.06799 | SlogP: 3.72022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167736 | Sterimol/B1: 2.34937 | Sterimol/B2: 3.56435 | Sterimol/B3: 6.26218 | |||
| Sterimol/B4: 9.4029 | Sterimol/L: 16.1639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.901 | Positive charged surface: 474.773 | Negative charged surface: 213.129 | Volume: 403 | |||
| Hydrophobic surface: 613.002 | Hydrophilic surface: 74.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.