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


ASINEX-ZINC04247193

 MMsINC code: MMs00321558
Type: Tautomer
Formula: C21H29N6+3
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCC[NH3+])Cc1cc2nc([nH]c2cc1)CCC[NH3+]
InChI:   InChI=1/C21H26N6/c22-9-1-3-20-24-16-7-5-14(12-18(16)26-20)11-15-6-8-17-19(13-15)27-21(25-17)4-2-10-23/h5-8,12-13H,1-4,9-11,22-23H2,(H,24,26)(H,25,27)/p+3

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)=44.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.505 g/mol  logS: -3.78745  SlogP: 0.79801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769277  Sterimol/B1: 2.33103  Sterimol/B2: 3.23439  Sterimol/B3: 6.33504
  Sterimol/B4: 8.94629  Sterimol/L: 20.5666 
 
 Surface and Volume Properties
  Accessible surface: 724.001  Positive charged surface: 600.891  Negative charged surface: 123.109  Volume: 377.875
  Hydrophobic surface: 447.461  Hydrophilic surface: 276.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00321557
ASINEX-ZINC04247193