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| SMILES: | Fc1cc(NC(=O)NC2CC3[NH+](C(C2)CCC3)Cc2ccccc2)ccc1 |
| InChI: | InChI=1/C22H26FN3O/c23-17-8-4-9-18(12-17)24-22(27)25-19-13-20-10-5-11-21(14-19)26(20)15-16-6-2-1-3-7-16/h1-4,6-9,12,19-21H,5,10-11,13-15H2,(H2,24,25,27)/p+1/t19-,20+,21- |
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Potential Energy Epot(MMFF94)=36.1441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.476 g/mol | logS: -4.6711 | SlogP: 3.3822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084816 | Sterimol/B1: 2.5892 | Sterimol/B2: 2.77384 | Sterimol/B3: 4.81988 | |||
| Sterimol/B4: 9.14898 | Sterimol/L: 18.1435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.19 | Positive charged surface: 413.359 | Negative charged surface: 233.83 | Volume: 370.25 | |||
| Hydrophobic surface: 581.538 | Hydrophilic surface: 65.652 | |||||
| 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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