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| SMILES: | Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3cc(ccc3)C)CC1CCC2 |
| InChI: | InChI=1/C23H28FN3O/c1-16-4-2-5-19(12-16)25-23(28)26-20-13-21-6-3-7-22(14-20)27(21)15-17-8-10-18(24)11-9-17/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)=35.9007 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: 0.108111 | Sterimol/B1: 2.09008 | Sterimol/B2: 5.67495 | Sterimol/B3: 5.91231 | |||
| Sterimol/B4: 6.46822 | Sterimol/L: 18.6849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.419 | Positive charged surface: 437.688 | Negative charged surface: 235.73 | Volume: 387.875 | |||
| Hydrophobic surface: 610.855 | Hydrophilic surface: 62.564 | |||||
| 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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