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


ASINEX-ZINC04610703

 MMsINC code: MMs00355589
Type: Neutral
Formula: C21H22N7+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C21H21N7/c1-2-6-17(7-3-1)15-28-21-18(14-25-28)20(23-16-24-21)27-12-10-26(11-13-27)19-8-4-5-9-22-19/h1-9,14,16H,10-13,15H2/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)=107.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.456 g/mol  logS: -4.13486  SlogP: 2.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102194  Sterimol/B1: 2.48752  Sterimol/B2: 3.5936  Sterimol/B3: 4.8686
  Sterimol/B4: 6.93318  Sterimol/L: 18.2527 
 
 Surface and Volume Properties
  Accessible surface: 643.442  Positive charged surface: 481.954  Negative charged surface: 156.742  Volume: 366.25
  Hydrophobic surface: 505.071  Hydrophilic surface: 138.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00355590
ASINEX-ZINC04610703