 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1cc(C[NH2+]C(C)C23CC4CC(C2)CC(C3)C4)c(OCC(=O)N)cc1 |
| InChI: | InChI=1/C21H29BrN2O2/c1-13(21-8-14-4-15(9-21)6-16(5-14)10-21)24-11-17-7-18(22)2-3-19(17)26-12-20(23)25/h2-3,7,13-16,24H,4-6,8-12H2,1H3,(H2,23,25)/p+1/t13-,14-,15+,16-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.387 g/mol | logS: -6.56525 | SlogP: 3.2479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181662 | Sterimol/B1: 2.16475 | Sterimol/B2: 3.65767 | Sterimol/B3: 6.34542 | |||
| Sterimol/B4: 8.24348 | Sterimol/L: 14.3946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.877 | Positive charged surface: 417.837 | Negative charged surface: 197.041 | Volume: 381.75 | |||
| Hydrophobic surface: 513.89 | Hydrophilic surface: 100.987 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
