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| SMILES: | O=C1N(CCCCCC(=O)NC(CC(C)C)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C25H30N2O3/c1-18(2)17-22(19-11-5-3-6-12-19)26-23(28)15-7-4-10-16-27-24(29)20-13-8-9-14-21(20)25(27)30/h3,5-6,8-9,11-14,18,22H,4,7,10,15-17H2,1-2H3,(H,26,28)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.1513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.526 g/mol | logS: -5.92185 | SlogP: 4.8421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0438815 | Sterimol/B1: 2.12661 | Sterimol/B2: 2.95814 | Sterimol/B3: 5.0942 | |||
| Sterimol/B4: 8.0019 | Sterimol/L: 21.6605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.277 | Positive charged surface: 476.06 | Negative charged surface: 278.217 | Volume: 415 | |||
| Hydrophobic surface: 608.625 | Hydrophilic surface: 145.652 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.