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| SMILES: | Fc1cc(NC(=O)C(=O)NCC2[NH+](CCC2)CC)ccc1 |
| InChI: | InChI=1/C15H20FN3O2/c1-2-19-8-4-7-13(19)10-17-14(20)15(21)18-12-6-3-5-11(16)9-12/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,17,20)(H,18,21)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.1675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.35 g/mol | logS: -2.80761 | SlogP: -0.0524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513515 | Sterimol/B1: 2.4104 | Sterimol/B2: 2.74294 | Sterimol/B3: 4.48697 | |||
| Sterimol/B4: 5.47909 | Sterimol/L: 17.8213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.505 | Positive charged surface: 367.116 | Negative charged surface: 184.389 | Volume: 287.5 | |||
| Hydrophobic surface: 422.232 | Hydrophilic surface: 129.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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