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| SMILES: | Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H34FN3O2/c1-16-7-6-10-22(17(16)2)27-24(30)19-11-13-29(14-12-19)15-23-18(3)31-25(28-23)20-8-4-5-9-21(20)26/h4-5,8-9,16-17,19,22H,6-7,10-15H2,1-3H3,(H,27,30)/p+1/t16-,17-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.7891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.572 g/mol | logS: -6.16298 | SlogP: 3.79132 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519069 | Sterimol/B1: 2.44671 | Sterimol/B2: 2.54339 | Sterimol/B3: 5.55445 | |||
| Sterimol/B4: 9.88731 | Sterimol/L: 19.9002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.498 | Positive charged surface: 543.451 | Negative charged surface: 210.047 | Volume: 434.25 | |||
| Hydrophobic surface: 660.264 | Hydrophilic surface: 93.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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