 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCC[NH+](CC(C)C)CC(C)C)c1cc(nc2c1cccc2)Nc1ccccc1 |
| InChI: | InChI=1/C27H36N4O/c1-20(2)18-31(19-21(3)4)16-10-15-28-27(32)24-17-26(29-22-11-6-5-7-12-22)30-25-14-9-8-13-23(24)25/h5-9,11-14,17,20-21H,10,15-16,18-19H2,1-4H3,(H,28,32)(H,29,30)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.8245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.62 g/mol | logS: -5.5879 | SlogP: 4.2952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553738 | Sterimol/B1: 2.18294 | Sterimol/B2: 2.93009 | Sterimol/B3: 6.75866 | |||
| Sterimol/B4: 10.9315 | Sterimol/L: 20.4824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.022 | Positive charged surface: 533.12 | Negative charged surface: 265.017 | Volume: 468.375 | |||
| Hydrophobic surface: 650.789 | Hydrophilic surface: 151.233 | |||||
| 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 | ||||
|
