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| SMILES: | s1cccc1CNC(=O)C1(NC(=O)NCc2ccccc2)CCCCC1 |
| InChI: | InChI=1/C20H25N3O2S/c24-18(21-15-17-10-7-13-26-17)20(11-5-2-6-12-20)23-19(25)22-14-16-8-3-1-4-9-16/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,21,24)(H2,22,23,25) |
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Potential Energy Epot(MMFF94)=32.2619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.505 g/mol | logS: -4.59051 | SlogP: 4.0994 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124814 | Sterimol/B1: 3.32431 | Sterimol/B2: 4.45094 | Sterimol/B3: 6.70803 | |||
| Sterimol/B4: 7.68977 | Sterimol/L: 14.2757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.101 | Positive charged surface: 396.434 | Negative charged surface: 253.667 | Volume: 361.375 | |||
| Hydrophobic surface: 579.863 | Hydrophilic surface: 70.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.