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


ASINEX-ZINC06674672

 MMsINC code: MMs00442031
Type: Neutral
Formula: C23H21N4+
SMILES:   [NH+]12C(c3c(NC1c1ccncc1)cccc3)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C23H20N4/c1-3-7-19-16(5-1)17-11-14-27-22(21(17)25-19)18-6-2-4-8-20(18)26-23(27)15-9-12-24-13-10-15/h1-10,12-13,22-23,25-26H,11,14H2/p+1/t22-,23-/m1/s1

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)=36.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -3.96232  SlogP: 3.40857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910211  Sterimol/B1: 2.72109  Sterimol/B2: 3.58676  Sterimol/B3: 4.06627
  Sterimol/B4: 9.4058  Sterimol/L: 15.9593 
 
 Surface and Volume Properties
  Accessible surface: 592.613  Positive charged surface: 392.367  Negative charged surface: 194.751  Volume: 354.75
  Hydrophobic surface: 539.751  Hydrophilic surface: 52.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00442032
ASINEX-ZINC06674672