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| SMILES: | O=C(Nc1ccc(cc1)C(=O)NCc1cccnc1)C1CC(C)=C(CC1C(=O)[O-])C |
| InChI: | InChI=1/C23H25N3O4/c1-14-10-19(20(23(29)30)11-15(14)2)22(28)26-18-7-5-17(6-8-18)21(27)25-13-16-4-3-9-24-12-16/h3-9,12,19-20H,10-11,13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.8935 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -3.09141 | SlogP: 2.329 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764094 | Sterimol/B1: 2.51975 | Sterimol/B2: 2.96362 | Sterimol/B3: 5.94596 | |||
| Sterimol/B4: 7.90909 | Sterimol/L: 17.3411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.504 | Positive charged surface: 437.988 | Negative charged surface: 253.516 | Volume: 390.875 | |||
| Hydrophobic surface: 537.986 | Hydrophilic surface: 153.518 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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