 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2CCCc2c2c1ncnc2NCC([NH+](C)C)c1ccccc1OC |
| InChI: | InChI=1/C20H24N4OS/c1-24(2)15(13-7-4-5-9-16(13)25-3)11-21-19-18-14-8-6-10-17(14)26-20(18)23-12-22-19/h4-5,7,9,12,15H,6,8,10-11H2,1-3H3,(H,21,22,23)/p+1/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.2353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.513 g/mol | logS: -4.92576 | SlogP: 2.58174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146045 | Sterimol/B1: 3.01824 | Sterimol/B2: 4.02461 | Sterimol/B3: 5.77812 | |||
| Sterimol/B4: 7.10502 | Sterimol/L: 16.6181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.031 | Positive charged surface: 469.411 | Negative charged surface: 141.974 | Volume: 365.25 | |||
| Hydrophobic surface: 518.173 | Hydrophilic surface: 98.858 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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 | ||||
|
