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


ASINEX-ZINC00262877

 MMsINC code: MMs00102273
Type: Neutral
Formula: C21H18N2O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)c1c2c(ccc1)cccc2)CC=C
InChI:   InChI=1/C21H18N2O2/c1-2-7-16-10-5-11-17(20(16)24)14-22-23-21(25)19-13-6-9-15-8-3-4-12-18(15)19/h2-6,8-14,24H,1,7H2,(H,23,25)/b22-14+

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)=124.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -6.21224  SlogP: 4.03777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142754  Sterimol/B1: 2.41487  Sterimol/B2: 2.51448  Sterimol/B3: 3.78576
  Sterimol/B4: 7.87527  Sterimol/L: 17.6745 
 
 Surface and Volume Properties
  Accessible surface: 608.81  Positive charged surface: 352.428  Negative charged surface: 246.683  Volume: 329
  Hydrophobic surface: 474.466  Hydrophilic surface: 134.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.