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| SMILES: | Fc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C(OCC)=O |
| InChI: | InChI=1/C22H24FN3O3/c1-2-29-22(28)20(11-14-7-9-16(23)10-8-14)26-21(27)18(24)12-15-13-25-19-6-4-3-5-17(15)19/h3-10,13,18,20,25H,2,11-12,24H2,1H3,(H,26,27)/p+1/t18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.2555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.458 g/mol | logS: -4.40908 | SlogP: 1.75054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148943 | Sterimol/B1: 2.53769 | Sterimol/B2: 3.89409 | Sterimol/B3: 5.25987 | |||
| Sterimol/B4: 11.4077 | Sterimol/L: 16.5196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.968 | Positive charged surface: 434.128 | Negative charged surface: 249.928 | Volume: 384.625 | |||
| Hydrophobic surface: 526.456 | Hydrophilic surface: 161.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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