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| SMILES: | O1CCCC1CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCc1ccccc1 |
| InChI: | InChI=1/C23H28N4O4/c28-21(26-20-10-4-5-13-24-20)11-12-23(30)27(16-19-9-6-14-31-19)17-22(29)25-15-18-7-2-1-3-8-18/h1-5,7-8,10,13,19H,6,9,11-12,14-17H2,(H,25,29)(H,24,26,28)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.2057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.501 g/mol | logS: -3.106 | SlogP: 2.3907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0358404 | Sterimol/B1: 3.38468 | Sterimol/B2: 3.77977 | Sterimol/B3: 3.78888 | |||
| Sterimol/B4: 8.9249 | Sterimol/L: 22.5838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.283 | Positive charged surface: 534.945 | Negative charged surface: 233.338 | Volume: 412.25 | |||
| Hydrophobic surface: 633.333 | Hydrophilic surface: 134.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.