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| SMILES: | Clc1cc2nccc(NCCC3C4N(CCC3)CCCC4)c2cc1 |
| InChI: | InChI=1/C20H26ClN3/c21-16-6-7-17-18(9-11-23-19(17)14-16)22-10-8-15-4-3-13-24-12-2-1-5-20(15)24/h6-7,9,11,14-15,20H,1-5,8,10,12-13H2,(H,22,23)/t15-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.9105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.902 g/mol | logS: -3.98669 | SlogP: 4.9547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0441845 | Sterimol/B1: 2.52705 | Sterimol/B2: 2.65745 | Sterimol/B3: 4.10843 | |||
| Sterimol/B4: 7.01826 | Sterimol/L: 18.1148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.574 | Positive charged surface: 415.871 | Negative charged surface: 183.168 | Volume: 341.5 | |||
| Hydrophobic surface: 573.062 | Hydrophilic surface: 31.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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