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


ASINEX-ZINC05007344

 MMsINC code: MMs00434675
Type: Neutral
Formula: C16H19Cl2N
SMILES:   Clc1cc(cc(Cl)c1N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H19Cl2N/c17-13-4-12(5-14(18)15(13)19)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8,19H2/t9-,10+,11-,16-

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)=82.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.241 g/mol  logS: -7.37912  SlogP: 5.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143107  Sterimol/B1: 3.5524  Sterimol/B2: 3.62482  Sterimol/B3: 3.62571
  Sterimol/B4: 5.95045  Sterimol/L: 12.7441 
 
 Surface and Volume Properties
  Accessible surface: 469.053  Positive charged surface: 279.051  Negative charged surface: 190.002  Volume: 266.25
  Hydrophobic surface: 424.378  Hydrophilic surface: 44.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.