 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C([NH+]1CCCCC1)CNC(=O)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H25N3O2/c25-21(13-16-14-22-18-8-3-2-7-17(16)18)23-15-19(20-9-6-12-26-20)24-10-4-1-5-11-24/h2-3,6-9,12,14,19,22H,1,4-5,10-11,13,15H2,(H,23,25)/p+1/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.4413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.458 g/mol | logS: -4.0295 | SlogP: 2.32517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127454 | Sterimol/B1: 3.77813 | Sterimol/B2: 4.10096 | Sterimol/B3: 4.45869 | |||
| Sterimol/B4: 7.05033 | Sterimol/L: 16.2963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.75 | Positive charged surface: 425.806 | Negative charged surface: 189.555 | Volume: 358 | |||
| Hydrophobic surface: 543.965 | Hydrophilic surface: 76.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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 | ||||
|
