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


PUBCHEM-ZINC00278243

 MMsINC code: MMs02649372
Type: Neutral
Formula: C17H17Cl2FN2
SMILES:   Clc1cccc(Cl)c1CN1CCN(CC1)c1ccc(F)cc1
InChI:   InChI=1/C17H17Cl2FN2/c18-16-2-1-3-17(19)15(16)12-21-8-10-22(11-9-21)14-6-4-13(20)5-7-14/h1-7H,8-12H2

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)=139.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.241 g/mol  logS: -4.89048  SlogP: 4.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945057  Sterimol/B1: 2.88327  Sterimol/B2: 2.95623  Sterimol/B3: 5.33572
  Sterimol/B4: 5.61915  Sterimol/L: 15.7243 
 
 Surface and Volume Properties
  Accessible surface: 540.652  Positive charged surface: 280.852  Negative charged surface: 259.8  Volume: 301.125
  Hydrophobic surface: 522.422  Hydrophilic surface: 18.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02649373
PUBCHEM-ZINC00278243