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| SMILES: | Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3ccccc3)CC1CCC2 |
| InChI: | InChI=1/C22H26FN3O/c23-17-11-9-16(10-12-17)15-26-20-7-4-8-21(26)14-19(13-20)25-22(27)24-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/p+1/t19-,20+,21- |
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Potential Energy Epot(MMFF94)=40.0414 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: 0.0740686 | Sterimol/B1: 3.95005 | Sterimol/B2: 4.09593 | Sterimol/B3: 5.64605 | |||
| Sterimol/B4: 6.86614 | Sterimol/L: 16.9772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.859 | Positive charged surface: 413.249 | Negative charged surface: 224.611 | Volume: 370.25 | |||
| Hydrophobic surface: 576.266 | Hydrophilic surface: 61.593 | |||||
| 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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