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


ASINEX-ZINC01347565

 MMsINC code: MMs00242249
Type: Tautomer
Formula: C21H20N4
SMILES:   n12c(nc(-c3ccc(N)cc3)c1NCc1ccccc1)C=CC=C2C
InChI:   InChI=1/C21H20N4/c1-15-6-5-9-19-24-20(17-10-12-18(22)13-11-17)21(25(15)19)23-14-16-7-3-2-4-8-16/h2-13,23H,14,22H2,1H3

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)=148.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -4.91356  SlogP: 4.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637657  Sterimol/B1: 2.55668  Sterimol/B2: 3.60195  Sterimol/B3: 5.47754
  Sterimol/B4: 7.38261  Sterimol/L: 14.4727 
 
 Surface and Volume Properties
  Accessible surface: 576.174  Positive charged surface: 339.215  Negative charged surface: 236.959  Volume: 332.25
  Hydrophobic surface: 490.203  Hydrophilic surface: 85.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00242248
ASINEX-ZINC01347565