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


ASINEX-ZINC00301129

 MMsINC code: MMs00113866
Type: Neutral
Formula: C19H16N2O2
SMILES:   Oc1ccccc1\C=N\NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H16N2O2/c22-18-11-4-2-7-16(18)13-20-21-19(23)12-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,13,22H,12H2,(H,21,23)/b20-13+

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)=109.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -5.11555  SlogP: 3.23817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09163  Sterimol/B1: 2.43754  Sterimol/B2: 3.24088  Sterimol/B3: 4.42308
  Sterimol/B4: 7.08757  Sterimol/L: 16.7913 
 
 Surface and Volume Properties
  Accessible surface: 566.951  Positive charged surface: 330.23  Negative charged surface: 227.879  Volume: 298.625
  Hydrophobic surface: 467.182  Hydrophilic surface: 99.769
 
 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.