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| SMILES: | Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)NCc3ccccc3)CC1CCC2 |
| InChI: | InChI=1/C23H28FN3O/c24-19-11-9-18(10-12-19)16-27-21-7-4-8-22(27)14-20(13-21)26-23(28)25-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,20-22H,4,7-8,13-16H2,(H2,25,26,28)/p+1/t20-,21+,22- |
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Potential Energy Epot(MMFF94)=27.2985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.503 g/mol | logS: -4.61514 | SlogP: 3.3263 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0816343 | Sterimol/B1: 3.72722 | Sterimol/B2: 4.41256 | Sterimol/B3: 5.65656 | |||
| Sterimol/B4: 6.14918 | Sterimol/L: 19.0612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.529 | Positive charged surface: 441.951 | Negative charged surface: 229.578 | Volume: 386.625 | |||
| Hydrophobic surface: 599.967 | Hydrophilic surface: 71.562 | |||||
| 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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