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| SMILES: | O=C1N(CC(=O)Nc2cc(ccc2)C)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C21H21N3O3/c1-14-6-4-9-16(12-14)22-18(25)13-24-19(26)21(23-20(24)27)11-5-8-15-7-2-3-10-17(15)21/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,25)(H,23,27)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.8271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.417 g/mol | logS: -5.1736 | SlogP: 3.02859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532332 | Sterimol/B1: 2.28744 | Sterimol/B2: 4.52735 | Sterimol/B3: 5.42994 | |||
| Sterimol/B4: 5.99707 | Sterimol/L: 18.3394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.144 | Positive charged surface: 367.603 | Negative charged surface: 243.541 | Volume: 345.125 | |||
| Hydrophobic surface: 489.518 | Hydrophilic surface: 121.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.