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| SMILES: | Fc1ccccc1CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C22H22FN3O2/c23-18-9-3-1-6-14(18)13-24-20(27)17-12-15-7-5-11-26(15)22(17)16-8-2-4-10-19(16)25-21(22)28/h1-4,6,8-10,15,17H,5,7,11-13H2,(H,24,27)(H,25,28)/p+1/t15-,17+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.443 g/mol | logS: -4.47779 | SlogP: 1.9346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118838 | Sterimol/B1: 3.15944 | Sterimol/B2: 3.53617 | Sterimol/B3: 4.52149 | |||
| Sterimol/B4: 7.7902 | Sterimol/L: 16.2188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.781 | Positive charged surface: 398.494 | Negative charged surface: 194.287 | Volume: 360.25 | |||
| Hydrophobic surface: 493.72 | Hydrophilic surface: 99.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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