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


PUBCHEM-ZINC03688166

 MMsINC code: MMs03042542
Type: Neutral
Formula: C20H18F3N3
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C#N)c1CCCCN
InChI:   InChI=1/C20H18F3N3/c21-20(22,23)15-5-3-4-14(11-15)19-16(6-1-2-9-24)17-10-13(12-25)7-8-18(17)26-19/h3-5,7-8,10-11,26H,1-2,6,9,24H2

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)=61.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.379 g/mol  logS: -5.60737  SlogP: 5.31825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130608  Sterimol/B1: 2.35401  Sterimol/B2: 5.24762  Sterimol/B3: 5.57507
  Sterimol/B4: 8.03184  Sterimol/L: 16.2973 
 
 Surface and Volume Properties
  Accessible surface: 609.336  Positive charged surface: 320.918  Negative charged surface: 283.463  Volume: 327.75
  Hydrophobic surface: 339.995  Hydrophilic surface: 269.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03042543
PUBCHEM-ZINC03688166