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


PUBCHEM-ZINC04978867

 MMsINC code: MMs03187426
Type: Neutral
Formula: C24H18ClN3O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18ClN3O2/c1-29-22-13-17(12-19(25)23(22)30-15-16-7-3-2-4-8-16)11-18(14-26)24-27-20-9-5-6-10-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-11-

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)=122.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.88 g/mol  logS: -6.87359  SlogP: 6.13448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843136  Sterimol/B1: 2.10854  Sterimol/B2: 2.24344  Sterimol/B3: 5.80818
  Sterimol/B4: 9.84477  Sterimol/L: 17.089 
 
 Surface and Volume Properties
  Accessible surface: 680.029  Positive charged surface: 383.83  Negative charged surface: 296.199  Volume: 390
  Hydrophobic surface: 566.884  Hydrophilic surface: 113.145
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.