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


ASINEX-ZINC04902384

 MMsINC code: MMs00399366
Type: Neutral
Formula: C20H23N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2nc(cc2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N6/c1-15-4-6-17(7-5-15)18-13-20-23-16(2)12-19(26(20)24-18)22-8-3-10-25-11-9-21-14-25/h4-7,9,11-14,22H,3,8,10H2,1-2H3/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)=77.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.446 g/mol  logS: -4.37135  SlogP: 3.32482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261724  Sterimol/B1: 2.27463  Sterimol/B2: 3.52153  Sterimol/B3: 3.64521
  Sterimol/B4: 11.6735  Sterimol/L: 17.2356 
 
 Surface and Volume Properties
  Accessible surface: 677.554  Positive charged surface: 494.633  Negative charged surface: 182.921  Volume: 354
  Hydrophobic surface: 519.693  Hydrophilic surface: 157.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00399367
ASINEX-ZINC04902384