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| SMILES: | O(C(=O)c1ccc(cc1)\C=N\OCC(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C21H22N2O4/c1-26-21(25)17-11-9-15(10-12-17)13-22-27-14-20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-13,19H,4,6,8,14H2,1H3,(H,23,24)/b22-13+/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.6344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.417 g/mol | logS: -4.8416 | SlogP: 3.11297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362585 | Sterimol/B1: 2.31292 | Sterimol/B2: 3.55885 | Sterimol/B3: 5.41587 | |||
| Sterimol/B4: 5.94079 | Sterimol/L: 21.5344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.627 | Positive charged surface: 462.26 | Negative charged surface: 217.367 | Volume: 354.375 | |||
| Hydrophobic surface: 563.107 | Hydrophilic surface: 116.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.