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


ASINEX-ZINC04455868

 MMsINC code: MMs00338637
Type: Neutral
Formula: C25H18ClN4+
SMILES:   Clc1ccc(cc1)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc
2
InChI:   InChI=1/C25H17ClN4/c26-20-11-9-17(10-12-20)15-30-16-19(21-5-1-4-8-24(21)30)13-18(14-27)25-28-22-6-2-3-7-23(22)29-25/h1-13,16H,15H2,(H,28,29)/p+1/b18-13+

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)=66.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.9 g/mol  logS: -6.93235  SlogP: 5.96898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846835  Sterimol/B1: 2.49204  Sterimol/B2: 4.67107  Sterimol/B3: 4.98058
  Sterimol/B4: 10.2613  Sterimol/L: 18.4998 
 
 Surface and Volume Properties
  Accessible surface: 699.383  Positive charged surface: 348.594  Negative charged surface: 344.944  Volume: 394.875
  Hydrophobic surface: 562.249  Hydrophilic surface: 137.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00338638
ASINEX-ZINC04455868