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


ASINEX-ZINC04837537

 MMsINC code: MMs00376327
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2C3N(N=C(C3)c3ccccc3)C(Oc2cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H21ClN2O3/c1-28-22-10-8-16(12-23(22)29-2)24-27-20(18-13-17(25)9-11-21(18)30-24)14-19(26-27)15-6-4-3-5-7-15/h3-13,20,24H,14H2,1-2H3/t20-,24+/m0/s1

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)=140.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.03899  SlogP: 5.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119369  Sterimol/B1: 2.20432  Sterimol/B2: 3.09283  Sterimol/B3: 5.67588
  Sterimol/B4: 11.1695  Sterimol/L: 17.4183 
 
 Surface and Volume Properties
  Accessible surface: 674.479  Positive charged surface: 420.317  Negative charged surface: 254.162  Volume: 391.625
  Hydrophobic surface: 632.856  Hydrophilic surface: 41.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.