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


PUBCHEM-ZINC06419982

 MMsINC code: MMs03721545
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(OC)c(OCC)cc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C20H18ClN3O2/c1-4-26-19-9-13(15(21)10-18(19)25-3)8-14(11-22)20-23-16-6-5-12(2)7-17(16)24-20/h5-10H,4H2,1-3H3,(H,23,24)/b14-8-

Download   format file 
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)=103.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.90682  SlogP: 4.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250524  Sterimol/B1: 2.16403  Sterimol/B2: 2.29533  Sterimol/B3: 6.97818
  Sterimol/B4: 10.2114  Sterimol/L: 14.4807 
 
 Surface and Volume Properties
  Accessible surface: 612.871  Positive charged surface: 366.831  Negative charged surface: 246.04  Volume: 345
  Hydrophobic surface: 481.255  Hydrophilic surface: 131.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.