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| SMILES: | Fc1cc(NC(=O)NC2CC3[NH+](C(C2)CCC3)Cc2ccc(cc2)C)ccc1 |
| InChI: | InChI=1/C23H28FN3O/c1-16-8-10-17(11-9-16)15-27-21-6-3-7-22(27)14-20(13-21)26-23(28)25-19-5-2-4-18(24)12-19/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28)/p+1/t20-,21-,22+ |
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Potential Energy Epot(MMFF94)=33.0124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.503 g/mol | logS: -5.14502 | SlogP: 3.69062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521332 | Sterimol/B1: 2.77637 | Sterimol/B2: 3.92817 | Sterimol/B3: 4.05634 | |||
| Sterimol/B4: 7.84441 | Sterimol/L: 20.7952 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.782 | Positive charged surface: 442.943 | Negative charged surface: 234.839 | Volume: 386.125 | |||
| Hydrophobic surface: 612.888 | Hydrophilic surface: 64.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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