 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C20H24N4O2/c1-2-22-11-5-7-15(22)13-21-19(25)14-24-17-9-4-3-8-16(17)23-12-6-10-18(23)20(24)26/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3,(H,21,25)/p+1/t15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.3179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.446 g/mol | logS: -2.84305 | SlogP: 0.6209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126576 | Sterimol/B1: 2.57065 | Sterimol/B2: 5.05762 | Sterimol/B3: 6.13461 | |||
| Sterimol/B4: 6.73414 | Sterimol/L: 15.4492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.285 | Positive charged surface: 401.361 | Negative charged surface: 217.924 | Volume: 351.25 | |||
| Hydrophobic surface: 485.65 | Hydrophilic surface: 133.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
