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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C22H21N3O4/c1-14(26)24-19(11-15-7-3-2-4-8-15)21(27)25-20(22(28)29)12-16-13-23-18-10-6-5-9-17(16)18/h2-11,13,20,23H,12H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b19-11+/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.3551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.419 g/mol | logS: -4.65787 | SlogP: 1.12227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120427 | Sterimol/B1: 2.48281 | Sterimol/B2: 3.52052 | Sterimol/B3: 4.97735 | |||
| Sterimol/B4: 9.07944 | Sterimol/L: 15.7861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.202 | Positive charged surface: 335.961 | Negative charged surface: 259.456 | Volume: 371.875 | |||
| Hydrophobic surface: 431.707 | Hydrophilic surface: 166.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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