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| SMILES: | O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC12CCCCC2C |
| InChI: | InChI=1/C21H29N3O3/c1-3-9-17(16-11-5-4-6-12-16)22-18(25)14-24-19(26)21(23-20(24)27)13-8-7-10-15(21)2/h4-6,11-12,15,17H,3,7-10,13-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.8595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.481 g/mol | logS: -4.69207 | SlogP: 3.2402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115194 | Sterimol/B1: 2.16172 | Sterimol/B2: 3.97333 | Sterimol/B3: 4.35622 | |||
| Sterimol/B4: 8.62945 | Sterimol/L: 16.545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.531 | Positive charged surface: 435.64 | Negative charged surface: 197.892 | Volume: 367.125 | |||
| Hydrophobic surface: 504.091 | Hydrophilic surface: 129.44 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.