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


ASINEX-ZINC01667467

 MMsINC code: MMs00255629
Type: Neutral
Formula: C22H28N4+2
SMILES:   [nH+]1c2c([nH]c1CCCCCCCCc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C22H26N4/c1(3-5-15-21-23-17-11-7-8-12-18(17)24-21)2-4-6-16-22-25-19-13-9-10-14-20(19)26-22/h7-14H,1-6,15-16H2,(H,23,24)(H,25,26)/p+2

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)=30.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.16796  SlogP: 4.40314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197499  Sterimol/B1: 2.76667  Sterimol/B2: 3.3114  Sterimol/B3: 4.14648
  Sterimol/B4: 4.71909  Sterimol/L: 24.4775 
 
 Surface and Volume Properties
  Accessible surface: 716.261  Positive charged surface: 522.979  Negative charged surface: 193.282  Volume: 369.75
  Hydrophobic surface: 576.063  Hydrophilic surface: 140.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00255630
ASINEX-ZINC01667467