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


CHEMBRIDGE-ZINC05028038

 MMsINC code: MMs00829000
Type: Neutral
Formula: C23H18N3+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C/c1ccc(cc1)-c1ccccc1)/C#N)C
InChI:   InChI=1/C23H17N3/c1-16-7-12-21-22(13-16)26-23(25-21)20(15-24)14-17-8-10-19(11-9-17)18-5-3-2-4-6-18/h2-14H,1H3,(H,25,26)/p+1/b20-14-

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)=65.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.418 g/mol  logS: -7.14655  SlogP: 5.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628697  Sterimol/B1: 2.12711  Sterimol/B2: 2.91029  Sterimol/B3: 4.28734
  Sterimol/B4: 10.936  Sterimol/L: 15.5284 
 
 Surface and Volume Properties
  Accessible surface: 621.12  Positive charged surface: 357.023  Negative charged surface: 258.898  Volume: 345.125
  Hydrophobic surface: 504.073  Hydrophilic surface: 117.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00829001
CHEMBRIDGE-ZINC05028038