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


ASINEX-ZINC00643772

 MMsINC code: MMs00144755
Type: Neutral
Formula: C22H23N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H22N6/c1-3-7-18(8-4-1)16-26-11-13-27(14-12-26)21-20-15-25-28(22(20)24-17-23-21)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2/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)=113.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.468 g/mol  logS: -5.08174  SlogP: 1.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301798  Sterimol/B1: 2.59829  Sterimol/B2: 3.09362  Sterimol/B3: 4.53961
  Sterimol/B4: 7.28812  Sterimol/L: 20.1452 
 
 Surface and Volume Properties
  Accessible surface: 648.554  Positive charged surface: 448.309  Negative charged surface: 195.639  Volume: 374.25
  Hydrophobic surface: 559.183  Hydrophilic surface: 89.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00144756
ASINEX-ZINC00643772