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| SMILES: | O1c2cc(ccc2OC1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1 |
| InChI: | InChI=1/C25H30N2O4/c28-23(26-15-18-6-2-1-3-7-18)16-27-13-12-25(29)11-5-4-8-20(25)24(27)19-9-10-21-22(14-19)31-17-30-21/h1-3,6-7,9-10,14,20,24,29H,4-5,8,11-13,15-17H2,(H,26,28)/p+1/t20-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.1356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.533 g/mol | logS: -4.62128 | SlogP: 2.3446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0904545 | Sterimol/B1: 2.65533 | Sterimol/B2: 5.11611 | Sterimol/B3: 5.39692 | |||
| Sterimol/B4: 8.30751 | Sterimol/L: 17.4673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.836 | Positive charged surface: 495.719 | Negative charged surface: 203.118 | Volume: 418.5 | |||
| Hydrophobic surface: 564.301 | Hydrophilic surface: 134.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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