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


ASINEX-ZINC00338832

 MMsINC code: MMs00120699
Type: Neutral
Formula: C22H17N4+
SMILES:   [nH+]1c2c([nH]c1-c1c(n[nH]c1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C22H16N4/c1-3-9-15(10-4-1)20-19(21(26-25-20)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)24-22/h1-14H,(H,23,24)(H,25,26)/p+1

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)=59.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.406 g/mol  logS: -7.69225  SlogP: 4.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960673  Sterimol/B1: 3.34049  Sterimol/B2: 3.7746  Sterimol/B3: 4.57515
  Sterimol/B4: 8.00451  Sterimol/L: 15.5888 
 
 Surface and Volume Properties
  Accessible surface: 598.735  Positive charged surface: 350.537  Negative charged surface: 248.198  Volume: 336.125
  Hydrophobic surface: 509.102  Hydrophilic surface: 89.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00120700
ASINEX-ZINC00338832