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


PUBCHEM-ZINC04978853

 MMsINC code: MMs03187422
Type: Neutral
Formula: C24H18FN3O2
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18FN3O2/c1-29-23-13-17(8-11-22(23)30-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-12-

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)=122.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.425 g/mol  logS: -6.43428  SlogP: 5.62018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941439  Sterimol/B1: 2.12854  Sterimol/B2: 2.24636  Sterimol/B3: 5.66973
  Sterimol/B4: 10.7398  Sterimol/L: 17.85 
 
 Surface and Volume Properties
  Accessible surface: 673.898  Positive charged surface: 391.274  Negative charged surface: 282.624  Volume: 375.5
  Hydrophobic surface: 560.204  Hydrophilic surface: 113.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.