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| SMILES: | s1c2CCCCc2c2c1ncnc2NCC([NH+]1CCCC1)c1ccccc1OC |
| InChI: | InChI=1/C23H28N4OS/c1-28-19-10-4-2-8-16(19)18(27-12-6-7-13-27)14-24-22-21-17-9-3-5-11-20(17)29-23(21)26-15-25-22/h2,4,8,10,15,18H,3,5-7,9,11-14H2,1H3,(H,24,25,26)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.578 g/mol | logS: -5.99336 | SlogP: 3.50604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130415 | Sterimol/B1: 2.39601 | Sterimol/B2: 2.55026 | Sterimol/B3: 7.3931 | |||
| Sterimol/B4: 7.97333 | Sterimol/L: 16.4332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.016 | Positive charged surface: 496.952 | Negative charged surface: 160.105 | Volume: 404.125 | |||
| Hydrophobic surface: 588.125 | Hydrophilic surface: 74.891 | |||||
| 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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