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| SMILES: | Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3cc(OC)ccc3)CC1CCC2 |
| InChI: | InChI=1/C23H28FN3O2/c1-29-22-7-2-4-18(14-22)25-23(28)26-19-12-20-5-3-6-21(13-19)27(20)15-16-8-10-17(24)11-9-16/h2,4,7-11,14,19-21H,3,5-6,12-13,15H2,1H3,(H2,25,26,28)/p+1/t19-,20-,21+ |
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Potential Energy Epot(MMFF94)=42.2906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.502 g/mol | logS: -4.72148 | SlogP: 3.3908 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105782 | Sterimol/B1: 2.57244 | Sterimol/B2: 5.30873 | Sterimol/B3: 6.48288 | |||
| Sterimol/B4: 6.77397 | Sterimol/L: 19.075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.372 | Positive charged surface: 475.67 | Negative charged surface: 213.702 | Volume: 395.5 | |||
| Hydrophobic surface: 615.538 | Hydrophilic surface: 73.834 | |||||
| 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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