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| SMILES: | O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCCc1ccccc1 |
| InChI: | InChI=1/C23H24N4O2/c28-21(24-14-4-10-18-8-2-1-3-9-18)13-7-17-27-22-19(11-5-15-25-22)26-16-6-12-20(26)23(27)29/h1-3,5-6,8-9,11-12,15-16H,4,7,10,13-14,17H2,(H,24,28) |
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Potential Energy Epot(MMFF94)=41.7341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -3.25791 | SlogP: 3.36167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0257142 | Sterimol/B1: 3.10084 | Sterimol/B2: 3.95364 | Sterimol/B3: 5.33046 | |||
| Sterimol/B4: 5.45746 | Sterimol/L: 22.1602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.606 | Positive charged surface: 443.401 | Negative charged surface: 263.206 | Volume: 385.5 | |||
| Hydrophobic surface: 589.994 | Hydrophilic surface: 116.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.