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


CHEMBRIDGE-ZINC02062055

 MMsINC code: MMs00701201
Type: Neutral
Formula: C36H20F2N2
SMILES:   Fc1ccc(cc1)C#Cc1ccc(cc1)-c1nc2c(nc1-c1ccc(cc1)C#Cc1ccc(F)cc1
)cccc2
InChI:   InChI=1/C36H20F2N2/c37-31-21-13-27(14-22-31)7-5-25-9-17-29(18-10-25)35-36(40-34-4-2-1-3-33(34)39-35)30-19-11-26(12-20-30)6-8-28-15-23-32(38)24-16-28/h1-4,9-24H

Download   format file 
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)=180.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.566 g/mol  logS: -11.4038  SlogP: 8.04162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233083  Sterimol/B1: 2.97019  Sterimol/B2: 3.03104  Sterimol/B3: 8.55625
  Sterimol/B4: 9.95101  Sterimol/L: 19.3472 
 
 Surface and Volume Properties
  Accessible surface: 869.076  Positive charged surface: 420.972  Negative charged surface: 443.449  Volume: 501.375
  Hydrophobic surface: 834.201  Hydrophilic surface: 34.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.