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| SMILES: | O(CCCC(=O)[O-])c1cc2c(n(Cc3ccccc3)c(C)c2CC(=O)N)cc1 |
| InChI: | InChI=1/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=60.2928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.35403 | SlogP: 2.20109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0555368 | Sterimol/B1: 3.42486 | Sterimol/B2: 3.6364 | Sterimol/B3: 5.11963 | |||
| Sterimol/B4: 7.37811 | Sterimol/L: 19.1977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.388 | Positive charged surface: 396.704 | Negative charged surface: 261.061 | Volume: 371.625 | |||
| Hydrophobic surface: 454.775 | Hydrophilic surface: 206.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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