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| SMILES: | O=C1N(C2CCCCC2)C(=O)C2C1C(NC2\C=C\c1ccccc1)(C(=O)[O-])C |
| InChI: | InChI=1/C22H26N2O4/c1-22(21(27)28)18-17(16(23-22)13-12-14-8-4-2-5-9-14)19(25)24(20(18)26)15-10-6-3-7-11-15/h2,4-5,8-9,12-13,15-18,23H,3,6-7,10-11H2,1H3,(H,27,28)/p-1/b13-12+/t16-,17+,18+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.4069 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.452 g/mol | logS: -3.95037 | SlogP: 1.1141 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119529 | Sterimol/B1: 2.14024 | Sterimol/B2: 3.67476 | Sterimol/B3: 5.42939 | |||
| Sterimol/B4: 9.28993 | Sterimol/L: 15.8936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.204 | Positive charged surface: 396.177 | Negative charged surface: 238.027 | Volume: 366.875 | |||
| Hydrophobic surface: 480.684 | Hydrophilic surface: 153.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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