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| SMILES: | O=C1N(C(C)(C)C)C(=O)C2C1C(NC2\C=C\c1ccccc1)(CCCC)C(=O)[O-] |
| InChI: | InChI=1/C23H30N2O4/c1-5-6-14-23(21(28)29)18-17(19(26)25(20(18)27)22(2,3)4)16(24-23)13-12-15-10-8-7-9-11-15/h7-13,16-18,24H,5-6,14H2,1-4H3,(H,28,29)/p-1/b13-12+/t16-,17+,18+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.495 g/mol | logS: -4.69307 | SlogP: 1.7502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118836 | Sterimol/B1: 2.19414 | Sterimol/B2: 3.32115 | Sterimol/B3: 5.11726 | |||
| Sterimol/B4: 10.1536 | Sterimol/L: 17.7823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.263 | Positive charged surface: 420.986 | Negative charged surface: 257.277 | Volume: 397.25 | |||
| Hydrophobic surface: 500.178 | Hydrophilic surface: 178.085 | |||||
| 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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