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| SMILES: | Fc1ccccc1C[NH+]1CCc2c(cc(OC)c(OC)c2)C1CNC(=O)C1CCCC1 |
| InChI: | InChI=1/C25H31FN2O3/c1-30-23-13-18-11-12-28(16-19-9-5-6-10-21(19)26)22(20(18)14-24(23)31-2)15-27-25(29)17-7-3-4-8-17/h5-6,9-10,13-14,17,22H,3-4,7-8,11-12,15-16H2,1-2H3,(H,27,29)/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.6334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.54 g/mol | logS: -5.09132 | SlogP: 3.19347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.317533 | Sterimol/B1: 2.53197 | Sterimol/B2: 2.77649 | Sterimol/B3: 7.11513 | |||
| Sterimol/B4: 11.0365 | Sterimol/L: 16.1551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.762 | Positive charged surface: 543.543 | Negative charged surface: 164.219 | Volume: 426.125 | |||
| Hydrophobic surface: 668.484 | Hydrophilic surface: 39.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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
