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


NCID-ZINC05838574

 MMsINC code: MMs02505092
Type: Neutral
Formula: C21H16Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C1N(N=C(C1)c1ccc2c(cccc2)c1O)C(=O)C
InChI:   InChI=1/C21H16Cl2N2O2/c1-12(26)25-20(16-9-7-14(22)10-18(16)23)11-19(24-25)17-8-6-13-4-2-3-5-15(13)21(17)27/h2-10,20,27H,11H2,1H3/t20-/m0/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)=104.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.277 g/mol  logS: -6.75359  SlogP: 5.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815498  Sterimol/B1: 2.27396  Sterimol/B2: 3.58171  Sterimol/B3: 5.30877
  Sterimol/B4: 8.28928  Sterimol/L: 17.416 
 
 Surface and Volume Properties
  Accessible surface: 616.679  Positive charged surface: 285.164  Negative charged surface: 320.853  Volume: 352.375
  Hydrophobic surface: 550.132  Hydrophilic surface: 66.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.