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| SMILES: | O1CC(N(C(=O)c2ccccc2)C12CCC(CC2)C)C(=O)NCc1ccncc1 |
| InChI: | InChI=1/C23H27N3O3/c1-17-7-11-23(12-8-17)26(22(28)19-5-3-2-4-6-19)20(16-29-23)21(27)25-15-18-9-13-24-14-10-18/h2-6,9-10,13-14,17,20H,7-8,11-12,15-16H2,1H3,(H,25,27)/t17-,20-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=293.648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.487 g/mol | logS: -4.44115 | SlogP: 3.4118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0742638 | Sterimol/B1: 3.29809 | Sterimol/B2: 4.28406 | Sterimol/B3: 5.19083 | |||
| Sterimol/B4: 5.99809 | Sterimol/L: 16.7918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.602 | Positive charged surface: 429.44 | Negative charged surface: 178.162 | Volume: 376.5 | |||
| Hydrophobic surface: 531.161 | Hydrophilic surface: 76.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.