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


ASINEX-ZINC04714037

 MMsINC code: MMs00363626
Type: Neutral
Formula: C20H13NO2
SMILES:   O1C(=N\C(=C\c2cc3c(cc2)cccc3)\C1=O)c1ccccc1
InChI:   InChI=1/C20H13NO2/c22-20-18(21-19(23-20)16-7-2-1-3-8-16)13-14-10-11-15-6-4-5-9-17(15)12-14/h1-13H/b18-13-

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)=98.3452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.329 g/mol  logS: -6.93489  SlogP: 4.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000497703  Sterimol/B1: 2.15345  Sterimol/B2: 2.22435  Sterimol/B3: 3.27334
  Sterimol/B4: 8.42581  Sterimol/L: 15.38 
 
 Surface and Volume Properties
  Accessible surface: 529.261  Positive charged surface: 250.726  Negative charged surface: 268.297  Volume: 290.5
  Hydrophobic surface: 451.461  Hydrophilic surface: 77.8
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.