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


ASINEX-ZINC02291717

 MMsINC code: MMs00267844
Type: Neutral
Formula: C22H16BrNO
SMILES:   Brc1cc2c(nc(cc2-c2ccccc2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H16BrNO/c1-25-18-10-7-16(8-11-18)22-14-19(15-5-3-2-4-6-15)20-13-17(23)9-12-21(20)24-22/h2-14H,1H3

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)=106.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.28 g/mol  logS: -7.93575  SlogP: 6.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250542  Sterimol/B1: 2.97331  Sterimol/B2: 3.22084  Sterimol/B3: 4.56217
  Sterimol/B4: 7.59546  Sterimol/L: 17.1624 
 
 Surface and Volume Properties
  Accessible surface: 615.369  Positive charged surface: 300.122  Negative charged surface: 300.814  Volume: 345.625
  Hydrophobic surface: 584.392  Hydrophilic surface: 30.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.