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| SMILES: | Fc1ccc(F)cc1NC(=O)C1CC2[NH+](CCC2)C12c1c(N(C)C2=O)cccc1 |
| InChI: | InChI=1/C22H21F2N3O2/c1-26-19-7-3-2-6-15(19)22(21(26)29)16(12-14-5-4-10-27(14)22)20(28)25-18-11-13(23)8-9-17(18)24/h2-3,6-9,11,14,16H,4-5,10,12H2,1H3,(H,25,28)/p+1/t14-,16+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.4745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.433 g/mol | logS: -4.72274 | SlogP: 2.1539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196981 | Sterimol/B1: 2.42486 | Sterimol/B2: 2.85233 | Sterimol/B3: 5.9001 | |||
| Sterimol/B4: 8.44394 | Sterimol/L: 15.1684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.789 | Positive charged surface: 393.229 | Negative charged surface: 214.56 | Volume: 362.875 | |||
| Hydrophobic surface: 557.272 | Hydrophilic surface: 50.517 | |||||
| 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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