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| SMILES: | O=C(NC1CCCCC1)C(=O)NN\C(=C\C(=O)Nc1ccccc1NC(=O)C)\C |
| InChI: | InChI=1/C20H27N5O4/c1-13(24-25-20(29)19(28)22-15-8-4-3-5-9-15)12-18(27)23-17-11-7-6-10-16(17)21-14(2)26/h6-7,10-12,15,24H,3-5,8-9H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,25,29)/b13-12+ |
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Potential Energy Epot(MMFF94)=129.149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.467 g/mol | logS: -3.88872 | SlogP: 1.557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0256558 | Sterimol/B1: 2.23554 | Sterimol/B2: 2.32393 | Sterimol/B3: 4.3184 | |||
| Sterimol/B4: 11.0006 | Sterimol/L: 20.353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.559 | Positive charged surface: 469.426 | Negative charged surface: 248.133 | Volume: 380.625 | |||
| Hydrophobic surface: 533.913 | Hydrophilic surface: 183.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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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