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| SMILES: | Clc1cc(NC(=O)NC2CC3[NH+](C(C2)CCC3)Cc2ccc(F)cc2)ccc1 |
| InChI: | InChI=1/C22H25ClFN3O/c23-16-3-1-4-18(11-16)25-22(28)26-19-12-20-5-2-6-21(13-19)27(20)14-15-7-9-17(24)10-8-15/h1,3-4,7-11,19-21H,2,5-6,12-14H2,(H2,25,26,28)/p+1/t19-,20-,21+ |
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Potential Energy Epot(MMFF94)=31.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.921 g/mol | logS: -5.40539 | SlogP: 4.0356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966885 | Sterimol/B1: 2.66301 | Sterimol/B2: 5.32433 | Sterimol/B3: 5.42787 | |||
| Sterimol/B4: 6.01692 | Sterimol/L: 19.0339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.974 | Positive charged surface: 389.54 | Negative charged surface: 283.433 | Volume: 383.875 | |||
| Hydrophobic surface: 611 | Hydrophilic surface: 61.974 | |||||
| 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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