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| SMILES: | O=C1N(CC(C1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C)C1CCCCC1 |
| InChI: | InChI=1/C22H31N3O3/c1-22(2,3)24-21(28)17-11-7-8-12-18(17)23-20(27)15-13-19(26)25(14-15)16-9-5-4-6-10-16/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3,(H,23,27)(H,24,28)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.5523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.508 g/mol | logS: -4.03969 | SlogP: 3.3346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0394797 | Sterimol/B1: 2.47477 | Sterimol/B2: 2.61321 | Sterimol/B3: 4.8949 | |||
| Sterimol/B4: 8.0952 | Sterimol/L: 19.1709 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.707 | Positive charged surface: 476.807 | Negative charged surface: 197.9 | Volume: 387.5 | |||
| Hydrophobic surface: 558.919 | Hydrophilic surface: 115.788 | |||||
| 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.