 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC[NH+](Cc1cc(Nc2ncnc3[nH]cnc23)ccc1C)CCO |
| InChI: | InChI=1/C17H22N6O2/c1-12-2-3-14(8-13(12)9-23(4-6-24)5-7-25)22-17-15-16(19-10-18-15)20-11-21-17/h2-3,8,10-11,24-25H,4-7,9H2,1H3,(H2,18,19,20,21,22)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.7787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.411 g/mol | logS: -3.31942 | SlogP: 0.04082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0967419 | Sterimol/B1: 2.48477 | Sterimol/B2: 2.5464 | Sterimol/B3: 5.03988 | |||
| Sterimol/B4: 8.22187 | Sterimol/L: 16.468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.99 | Positive charged surface: 487.815 | Negative charged surface: 115.175 | Volume: 332.625 | |||
| Hydrophobic surface: 378.245 | Hydrophilic surface: 224.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
