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


PUBCHEM-ZINC03106285

 MMsINC code: MMs02994777
Type: Neutral
Formula: C20H14BrClN2O
SMILES:   Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C20H14BrClN2O/c21-14-7-10-19(25-12-13-5-8-15(22)9-6-13)16(11-14)20-23-17-3-1-2-4-18(17)24-20/h1-11H,12H2,(H,23,24)

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)=78.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.702 g/mol  logS: -8.1332  SlogP: 6.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672119  Sterimol/B1: 2.96321  Sterimol/B2: 3.61904  Sterimol/B3: 3.6195
  Sterimol/B4: 11.3944  Sterimol/L: 14.3836 
 
 Surface and Volume Properties
  Accessible surface: 620.235  Positive charged surface: 269.767  Negative charged surface: 350.468  Volume: 343.375
  Hydrophobic surface: 587.505  Hydrophilic surface: 32.73
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.