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


CHEMDIV-ZINC04122089

 MMsINC code: MMs00928048
Type: Neutral
Formula: C23H20N2O
SMILES:   Oc1cc(ccc1C1=Nc2c(N=C(C1)c1cc(ccc1)C)cccc2)C
InChI:   InChI=1/C23H20N2O/c1-15-6-5-7-17(12-15)21-14-22(18-11-10-16(2)13-23(18)26)25-20-9-4-3-8-19(20)24-21/h3-13,26H,14H2,1-2H3

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)=130.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.426 g/mol  logS: -6.44861  SlogP: 5.65434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105043  Sterimol/B1: 2.48689  Sterimol/B2: 3.17928  Sterimol/B3: 5.01143
  Sterimol/B4: 10.8884  Sterimol/L: 14.8133 
 
 Surface and Volume Properties
  Accessible surface: 612.73  Positive charged surface: 365.132  Negative charged surface: 247.598  Volume: 342.5
  Hydrophobic surface: 564.336  Hydrophilic surface: 48.394
 
 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.