 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC1[NH+](CCC1)CC)c1cc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C22H24N4O/c1-2-26-12-6-8-17(26)15-24-22(27)19-13-21(16-7-5-11-23-14-16)25-20-10-4-3-9-18(19)20/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H,24,27)/p+1/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.9075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.469 g/mol | logS: -4.00968 | SlogP: 2.0938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0249246 | Sterimol/B1: 3.08861 | Sterimol/B2: 3.53394 | Sterimol/B3: 6.43045 | |||
| Sterimol/B4: 6.52771 | Sterimol/L: 17.9161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.743 | Positive charged surface: 451.101 | Negative charged surface: 186.919 | Volume: 370 | |||
| Hydrophobic surface: 527.412 | Hydrophilic surface: 118.331 | |||||
| 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 | ||||
|
