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| SMILES: | O(C(=O)CNC(=O)Nc1cc(C(=O)NCc2ccccc2)c(N2CCCC2)cc1)CC |
| InChI: | InChI=1/C23H28N4O4/c1-2-31-21(28)16-25-23(30)26-18-10-11-20(27-12-6-7-13-27)19(14-18)22(29)24-15-17-8-4-3-5-9-17/h3-5,8-11,14H,2,6-7,12-13,15-16H2,1H3,(H,24,29)(H2,25,26,30) |
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Potential Energy Epot(MMFF94)=131.267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.501 g/mol | logS: -4.55739 | SlogP: 3.1678 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0456695 | Sterimol/B1: 3.13183 | Sterimol/B2: 4.17639 | Sterimol/B3: 4.2129 | |||
| Sterimol/B4: 9.19289 | Sterimol/L: 20.2433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.041 | Positive charged surface: 542.589 | Negative charged surface: 229.452 | Volume: 411.5 | |||
| Hydrophobic surface: 587.173 | Hydrophilic surface: 184.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.