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


KEYORGANICS-ZINC04025073

 MMsINC code: MMs02117214
Type: Neutral
Formula: C24H20ClFN2
SMILES:   Clc1ccc(cc1)-c1c[nH]nc1-c1ccc(cc1)-c1ccc(cc1F)CCC
InChI:   InChI=1/C24H20ClFN2/c1-2-3-16-4-13-21(23(26)14-16)17-5-7-19(8-6-17)24-22(15-27-28-24)18-9-11-20(25)12-10-18/h4-15H,2-3H2,1H3,(H,27,28)

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)=92.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.889 g/mol  logS: -9.60249  SlogP: 7.15567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465057  Sterimol/B1: 3.56028  Sterimol/B2: 3.84821  Sterimol/B3: 5.98906
  Sterimol/B4: 6.07948  Sterimol/L: 18.3851 
 
 Surface and Volume Properties
  Accessible surface: 668.803  Positive charged surface: 354.746  Negative charged surface: 310.13  Volume: 376.625
  Hydrophobic surface: 560.208  Hydrophilic surface: 108.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.