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


IBS-ZINC02312279

 MMsINC code: MMs01829770
Type: Neutral
Formula: C22H15BrN2O
SMILES:   Brc1cc(-c2[nH]c3c4c(c5c(c3n2)cccc5)cccc4)c(OC)cc1
InChI:   InChI=1/C22H15BrN2O/c1-26-19-11-10-13(23)12-18(19)22-24-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)21(20)25-22/h2-12H,1H3,(H,24,25)

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)=104.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.279 g/mol  logS: -9.38677  SlogP: 6.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273301  Sterimol/B1: 2.37276  Sterimol/B2: 2.37733  Sterimol/B3: 3.52209
  Sterimol/B4: 8.83914  Sterimol/L: 15.404 
 
 Surface and Volume Properties
  Accessible surface: 602.986  Positive charged surface: 291.222  Negative charged surface: 290.523  Volume: 350
  Hydrophobic surface: 580.162  Hydrophilic surface: 22.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.