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


PUBCHEM-ZINC05125672

 MMsINC code: MMs03205665
Type: Neutral
Formula: C24H16N4O2
SMILES:   O\1c2c(C=C(/C/1=N\c1cc(ccc1)C#N)c1[nH]c3c(n1)cccc3)cc(OC)cc2
InChI:   InChI=1/C24H16N4O2/c1-29-18-9-10-22-16(12-18)13-19(23-27-20-7-2-3-8-21(20)28-23)24(30-22)26-17-6-4-5-15(11-17)14-25/h2-13H,1H3,(H,27,28)/b26-24-

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)=114.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.418 g/mol  logS: -7.11995  SlogP: 5.10638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527619  Sterimol/B1: 2.35277  Sterimol/B2: 4.24316  Sterimol/B3: 4.29346
  Sterimol/B4: 11.7298  Sterimol/L: 17.2873 
 
 Surface and Volume Properties
  Accessible surface: 686.574  Positive charged surface: 407.594  Negative charged surface: 278.98  Volume: 370.375
  Hydrophobic surface: 556.844  Hydrophilic surface: 129.73
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.