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| SMILES: | O=C(N(CC(=O)NC(CC)(C)C)C1CCCC1)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C21H32N4O3/c1-4-21(2,3)24-19(27)15-25(16-9-5-6-10-16)20(28)13-12-18(26)23-17-11-7-8-14-22-17/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,24,27)(H,22,23,26) |
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Potential Energy Epot(MMFF94)=87.3491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.512 g/mol | logS: -2.7824 | SlogP: 2.8763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0542134 | Sterimol/B1: 2.44975 | Sterimol/B2: 3.13359 | Sterimol/B3: 4.46412 | |||
| Sterimol/B4: 8.98964 | Sterimol/L: 20.5783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.862 | Positive charged surface: 496.001 | Negative charged surface: 193.861 | Volume: 392.5 | |||
| Hydrophobic surface: 532.103 | Hydrophilic surface: 157.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.