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| SMILES: | O=C1N(C(C(=O)NC(CC(C)C)C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c1-13(2)12-17(21(28)29)23-19(26)18(14-8-4-3-5-9-14)25-20(27)15-10-6-7-11-16(15)24-22(25)30/h3-11,13,17-18H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.2248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.442 g/mol | logS: -5.32764 | SlogP: 3.1266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197089 | Sterimol/B1: 3.39832 | Sterimol/B2: 3.7842 | Sterimol/B3: 6.83822 | |||
| Sterimol/B4: 7.99679 | Sterimol/L: 16.6377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.795 | Positive charged surface: 391.162 | Negative charged surface: 257.633 | Volume: 378.625 | |||
| Hydrophobic surface: 445.77 | Hydrophilic surface: 203.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
