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


PUBCHEM-ZINC06263315

 MMsINC code: MMs03645834
Type: Neutral
Formula: C21H18ClN3
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H18ClN3/c1-13(2)14-6-8-15(9-7-14)18-11-20(25-21(24)19(18)12-23)16-4-3-5-17(22)10-16/h3-11,13H,1-2H3,(H2,24,25)

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)=80.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -7.57002  SlogP: 5.64628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353543  Sterimol/B1: 2.25591  Sterimol/B2: 4.32735  Sterimol/B3: 6.37037
  Sterimol/B4: 6.39654  Sterimol/L: 17.015 
 
 Surface and Volume Properties
  Accessible surface: 620.582  Positive charged surface: 320.51  Negative charged surface: 290.206  Volume: 341.125
  Hydrophobic surface: 442.307  Hydrophilic surface: 178.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.