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| SMILES: | Clc1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1ncc(cc1)CC |
| InChI: | InChI=1/C19H21ClN2O2/c1-2-13-8-9-16(21-12-13)18(14-5-3-6-15(20)11-14)22-10-4-7-17(22)19(23)24/h3,5-6,8-9,11-12,17-18H,2,4,7,10H2,1H3,(H,23,24)/p+1/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.4316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.85 g/mol | logS: -3.85282 | SlogP: 2.61417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164291 | Sterimol/B1: 4.12012 | Sterimol/B2: 4.66786 | Sterimol/B3: 5.17411 | |||
| Sterimol/B4: 6.84227 | Sterimol/L: 14.6345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.399 | Positive charged surface: 364.544 | Negative charged surface: 225.856 | Volume: 334.125 | |||
| Hydrophobic surface: 490.258 | Hydrophilic surface: 100.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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