 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(cc1)C([NH+](Cc1ccccc1)C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C22H27ClN2O/c1-25(16-17-8-4-2-5-9-17)21(18-12-14-19(23)15-13-18)22(26)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16H2,1H3,(H,24,26)/p+1/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.6987 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.932 g/mol | logS: -5.37784 | SlogP: 3.9068 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137389 | Sterimol/B1: 3.12779 | Sterimol/B2: 4.7737 | Sterimol/B3: 6.70209 | |||
| Sterimol/B4: 6.94322 | Sterimol/L: 15.9923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.206 | Positive charged surface: 430.739 | Negative charged surface: 232.468 | Volume: 381.5 | |||
| Hydrophobic surface: 621.986 | Hydrophilic surface: 41.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
