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| SMILES: | O=C1N(C(C(C)C)C(=O)NC(Cc2ccccc2)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c1-13(2)18(25-20(27)15-10-6-7-11-16(15)24-22(25)30)19(26)23-17(21(28)29)12-14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/p-1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.9967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.434 g/mol | logS: -4.82089 | SlogP: 1.17627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.201346 | Sterimol/B1: 3.44471 | Sterimol/B2: 4.12905 | Sterimol/B3: 4.40258 | |||
| Sterimol/B4: 9.06757 | Sterimol/L: 15.2775 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.204 | Positive charged surface: 335.464 | Negative charged surface: 263.74 | Volume: 380.375 | |||
| Hydrophobic surface: 409.886 | Hydrophilic surface: 189.318 | |||||
| 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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