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


ASINEX-ZINC04048161

 MMsINC code: MMs00298532
Type: Neutral
Formula: C19H17Cl2NO
SMILES:   Clc1cc(Cl)ccc1C1Nc2c(cc(OC)cc2)C2C1CC=C2
InChI:   InChI=1/C19H17Cl2NO/c1-23-12-6-8-18-16(10-12)13-3-2-4-14(13)19(22-18)15-7-5-11(20)9-17(15)21/h2-3,5-10,13-14,19,22H,4H2,1H3/t13-,14+,19-/m1/s1

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)=111.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.257 g/mol  logS: -5.13954  SlogP: 5.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168522  Sterimol/B1: 3.40395  Sterimol/B2: 4.60155  Sterimol/B3: 4.71162
  Sterimol/B4: 5.10875  Sterimol/L: 14.9783 
 
 Surface and Volume Properties
  Accessible surface: 532.996  Positive charged surface: 297.527  Negative charged surface: 235.469  Volume: 307.75
  Hydrophobic surface: 483.076  Hydrophilic surface: 49.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.