 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCCN(C)C1CCCCC1)c1cc(nc2c1cccc2)-c1ccncc1 |
| InChI: | InChI=1/C25H30N4O/c1-29(20-8-3-2-4-9-20)17-7-14-27-25(30)22-18-24(19-12-15-26-16-13-19)28-23-11-6-5-10-21(22)23/h5-6,10-13,15-16,18,20H,2-4,7-9,14,17H2,1H3,(H,27,30) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.8863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.542 g/mol | logS: -4.82739 | SlogP: 4.6812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0183826 | Sterimol/B1: 2.25359 | Sterimol/B2: 4.52804 | Sterimol/B3: 5.63274 | |||
| Sterimol/B4: 7.8552 | Sterimol/L: 19.9218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.826 | Positive charged surface: 523.102 | Negative charged surface: 187.219 | Volume: 411.375 | |||
| Hydrophobic surface: 647.515 | Hydrophilic surface: 73.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules
