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| SMILES: | O(CC)c1ccc(NC(=O)CCC(=O)N\N=C\c2cccc(CC=C)c2O)cc1 |
| InChI: | InChI=1/C22H25N3O4/c1-3-6-16-7-5-8-17(22(16)28)15-23-25-21(27)14-13-20(26)24-18-9-11-19(12-10-18)29-4-2/h3,5,7-12,15,28H,1,4,6,13-14H2,2H3,(H,24,26)(H,25,27)/b23-15+ |
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Potential Energy Epot(MMFF94)=111.192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.459 g/mol | logS: -4.70432 | SlogP: 3.38837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0121122 | Sterimol/B1: 3.04523 | Sterimol/B2: 3.39432 | Sterimol/B3: 4.90007 | |||
| Sterimol/B4: 5.12703 | Sterimol/L: 24.8747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.351 | Positive charged surface: 494.932 | Negative charged surface: 251.419 | Volume: 391.25 | |||
| Hydrophobic surface: 527.268 | Hydrophilic surface: 219.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.