logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04980930

 MMsINC code: MMs00818251
Type: Neutral
Formula: C21H28F3N2+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC=2CCC(CC=2)C(C)=C)ccc1
InChI:   InChI=1/C21H27F3N2/c1-16(2)18-8-6-17(7-9-18)15-25-10-12-26(13-11-25)20-5-3-4-19(14-20)21(22,23)24/h3-6,14,18H,1,7-13,15H2,2H3/p+1/t18-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=91.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.463 g/mol  logS: -5.1714  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600307  Sterimol/B1: 2.40272  Sterimol/B2: 3.18073  Sterimol/B3: 5.21686
  Sterimol/B4: 6.72518  Sterimol/L: 19.2276 
 
 Surface and Volume Properties
  Accessible surface: 644.337  Positive charged surface: 407.558  Negative charged surface: 236.779  Volume: 364.625
  Hydrophobic surface: 470.344  Hydrophilic surface: 173.993
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00818252
CHEMBRIDGE-ZINC04980930