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| SMILES: | Clc1cc(NC(=O)CC2[NH+](C3C(NC2=O)CCCC3)CC=C)ccc1 |
| InChI: | InChI=1/C19H24ClN3O2/c1-2-10-23-16-9-4-3-8-15(16)22-19(25)17(23)12-18(24)21-14-7-5-6-13(20)11-14/h2,5-7,11,15-17H,1,3-4,8-10,12H2,(H,21,24)(H,22,25)/p+1/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.881 g/mol | logS: -3.85024 | SlogP: 1.5491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100104 | Sterimol/B1: 2.097 | Sterimol/B2: 4.02348 | Sterimol/B3: 4.63633 | |||
| Sterimol/B4: 7.41471 | Sterimol/L: 17.4832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.207 | Positive charged surface: 378.571 | Negative charged surface: 234.637 | Volume: 353.375 | |||
| Hydrophobic surface: 495.058 | Hydrophilic surface: 118.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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