 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCC[NH+]1CCCC1)c1ccccc1 |
| InChI: | InChI=1/C21H26N4O2/c1-24-12-7-10-18(24)16-19(23-20(26)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)(H,23,26)/p+1/b19-16+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.1977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.473 g/mol | logS: -2.95888 | SlogP: 0.9501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058497 | Sterimol/B1: 2.58417 | Sterimol/B2: 2.76461 | Sterimol/B3: 4.22688 | |||
| Sterimol/B4: 10.7263 | Sterimol/L: 17.9229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.099 | Positive charged surface: 473.42 | Negative charged surface: 198.679 | Volume: 377.25 | |||
| Hydrophobic surface: 558.417 | Hydrophilic surface: 113.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
