 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)c1ccccc1C[NH+]1C2CCCc3c2n(CCC1)c1c3cc(cc1)C |
| InChI: | InChI=1/C24H25F3N2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)29(21)13-5-12-28(22)15-17-6-2-3-8-20(17)24(25,26)27/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/p+1/t22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.8809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.48 g/mol | logS: -5.80516 | SlogP: 5.77449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140357 | Sterimol/B1: 3.71169 | Sterimol/B2: 3.86574 | Sterimol/B3: 5.49576 | |||
| Sterimol/B4: 6.75115 | Sterimol/L: 17.3499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.886 | Positive charged surface: 380.072 | Negative charged surface: 236.975 | Volume: 377.625 | |||
| Hydrophobic surface: 546.208 | Hydrophilic surface: 76.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
