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| SMILES: | O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C23H27N3O4/c1-23(2,3)30-22(29)25-26(15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,29)(H,27,28)/p-1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.1198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.478 g/mol | logS: -4.73789 | SlogP: 3.03717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.374786 | Sterimol/B1: 2.56597 | Sterimol/B2: 3.04836 | Sterimol/B3: 6.70896 | |||
| Sterimol/B4: 9.6353 | Sterimol/L: 13.9136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.563 | Positive charged surface: 358.631 | Negative charged surface: 249.492 | Volume: 404.375 | |||
| Hydrophobic surface: 426.063 | Hydrophilic surface: 185.5 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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