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| SMILES: | O1CCOc2c1cc(NC(=O)C(NC(=O)C1NCc3c(C1)cccc3)C(CC)C)cc2 |
| InChI: | InChI=1/C24H29N3O4/c1-3-15(2)22(24(29)26-18-8-9-20-21(13-18)31-11-10-30-20)27-23(28)19-12-16-6-4-5-7-17(16)14-25-19/h4-9,13,15,19,22,25H,3,10-12,14H2,1-2H3,(H,26,29)(H,27,28)/t15-,19+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=135.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.513 g/mol | logS: -4.97382 | SlogP: 2.90807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0303279 | Sterimol/B1: 2.15818 | Sterimol/B2: 3.37204 | Sterimol/B3: 3.47332 | |||
| Sterimol/B4: 11.0689 | Sterimol/L: 20.7199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.445 | Positive charged surface: 497.947 | Negative charged surface: 226.498 | Volume: 411 | |||
| Hydrophobic surface: 583.386 | Hydrophilic surface: 141.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.