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| SMILES: | OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NC1CC1 |
| InChI: | InChI=1/C20H21N3O3/c1-2-13-7-11-15(12-8-13)23-19(25)22-17-6-4-3-5-16(17)20(23,26)18(24)21-14-9-10-14/h3-8,11-12,14,26H,2,9-10H2,1H3,(H,21,24)(H,22,25)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.5667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.406 g/mol | logS: -4.83597 | SlogP: 3.03627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141361 | Sterimol/B1: 2.91176 | Sterimol/B2: 4.45558 | Sterimol/B3: 5.37405 | |||
| Sterimol/B4: 6.35526 | Sterimol/L: 16.1981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.208 | Positive charged surface: 360.506 | Negative charged surface: 232.702 | Volume: 338.75 | |||
| Hydrophobic surface: 424.22 | Hydrophilic surface: 168.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.