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| SMILES: | O(CCN(C(=O)CCC(=O)Nc1nccc(c1)C)CC(=O)NCCc1ccccc1)C |
| InChI: | InChI=1/C23H30N4O4/c1-18-10-12-24-20(16-18)26-21(28)8-9-23(30)27(14-15-31-2)17-22(29)25-13-11-19-6-4-3-5-7-19/h3-7,10,12,16H,8-9,11,13-15,17H2,1-2H3,(H,25,29)(H,24,26,28) |
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Potential Energy Epot(MMFF94)=81.7806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.517 g/mol | logS: -3.08901 | SlogP: 1.94259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369254 | Sterimol/B1: 3.06141 | Sterimol/B2: 3.06298 | Sterimol/B3: 4.44009 | |||
| Sterimol/B4: 11.0523 | Sterimol/L: 22.8187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.819 | Positive charged surface: 580.453 | Negative charged surface: 215.366 | Volume: 427.375 | |||
| Hydrophobic surface: 664.322 | Hydrophilic surface: 131.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.