 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1)Cn1cccc1C[NH+](CC1CCCCC1)CC(O)COCC=C |
| InChI: | InChI=1/C26H38N2O3/c1-3-15-31-21-25(29)20-27(17-22-9-5-4-6-10-22)19-24-12-8-14-28(24)18-23-11-7-13-26(16-23)30-2/h3,7-8,11-14,16,22,25,29H,1,4-6,9-10,15,17-21H2,2H3/p+1/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.0282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.609 g/mol | logS: -4.15107 | SlogP: 3.6065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107948 | Sterimol/B1: 2.45747 | Sterimol/B2: 3.63841 | Sterimol/B3: 5.88736 | |||
| Sterimol/B4: 11.2782 | Sterimol/L: 16.529 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.906 | Positive charged surface: 586.803 | Negative charged surface: 195.104 | Volume: 461.625 | |||
| Hydrophobic surface: 652.537 | Hydrophilic surface: 129.369 | |||||
| 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 | ||||
|
