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| SMILES: | O=C1C2=C(Nc3c(N(C(=O)CCC(=O)[O-])C2c2ccncc2)cccc3)CC(C1)c1cc c(cc1)C(C)(C)C |
| InChI: | InChI=1/C32H33N3O4/c1-32(2,3)23-10-8-20(9-11-23)22-18-25-30(27(36)19-22)31(21-14-16-33-17-15-21)35(28(37)12-13-29(38)39)26-7-5-4-6-24(26)34-25/h4-11,14-17,22,31,34H,12-13,18-19H2,1-3H3,(H,38,39)/p-1/t22-,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=125.192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.625 g/mol | logS: -6.50467 | SlogP: 4.9053 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108883 | Sterimol/B1: 3.84311 | Sterimol/B2: 6.09583 | Sterimol/B3: 6.8243 | |||
| Sterimol/B4: 8.65837 | Sterimol/L: 18.847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.707 | Positive charged surface: 521.747 | Negative charged surface: 305.96 | Volume: 514 | |||
| Hydrophobic surface: 601.688 | Hydrophilic surface: 226.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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