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


PUBCHEM-ZINC00032094

 MMsINC code: MMs02627768
Type: Neutral
Formula: C22H19N3O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H19N3O/c1-15-22(16(2)25(24-15)18-9-4-3-5-10-18)23-14-20-19-11-7-6-8-17(19)12-13-21(20)26/h3-14,26H,1-2H3/b23-14+

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)=114.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -5.60624  SlogP: 5.09854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956653  Sterimol/B1: 2.48612  Sterimol/B2: 2.49791  Sterimol/B3: 6.11519
  Sterimol/B4: 7.28798  Sterimol/L: 17.7082 
 
 Surface and Volume Properties
  Accessible surface: 612.881  Positive charged surface: 343.192  Negative charged surface: 259.397  Volume: 341.875
  Hydrophobic surface: 558.565  Hydrophilic surface: 54.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.