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| SMILES: | Fc1cc(ccc1)C[NH+]1CCc2c(cc(OC)c(OC)c2)C1CNC(=O)C1CCCC1 |
| InChI: | InChI=1/C25H31FN2O3/c1-30-23-13-19-10-11-28(16-17-6-5-9-20(26)12-17)22(21(19)14-24(23)31-2)15-27-25(29)18-7-3-4-8-18/h5-6,9,12-14,18,22H,3-4,7-8,10-11,15-16H2,1-2H3,(H,27,29)/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.4537 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: 0.193964 | Sterimol/B1: 1.969 | Sterimol/B2: 6.34198 | Sterimol/B3: 7.14766 | |||
| Sterimol/B4: 7.43111 | Sterimol/L: 16.508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.363 | Positive charged surface: 542.232 | Negative charged surface: 161.131 | Volume: 425.375 | |||
| Hydrophobic surface: 672.531 | Hydrophilic surface: 30.832 | |||||
| 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
