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| SMILES: | O(CCCNC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCc2c(C1)cccc2)CC |
| InChI: | InChI=1/C29H33N3O3/c1-2-35-18-8-16-30-29(34)26-20-25(31-28(33)19-22-9-4-3-5-10-22)13-14-27(26)32-17-15-23-11-6-7-12-24(23)21-32/h3-7,9-14,20H,2,8,15-19,21H2,1H3,(H,30,34)(H,31,33) |
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Potential Energy Epot(MMFF94)=174.871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.601 g/mol | logS: -6.11327 | SlogP: 4.85324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0619114 | Sterimol/B1: 2.01653 | Sterimol/B2: 4.07203 | Sterimol/B3: 4.20391 | |||
| Sterimol/B4: 15.8282 | Sterimol/L: 21.0131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.383 | Positive charged surface: 593.866 | Negative charged surface: 257.518 | Volume: 480.625 | |||
| Hydrophobic surface: 750.792 | Hydrophilic surface: 100.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.