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


PUBCHEM-ZINC04549293

 MMsINC code: MMs03132311
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C(/CCCCC)\c1ccccc1
InChI:   InChI=1/C20H23BrN2O2/c1-3-4-6-11-18(15-9-7-5-8-10-15)22-23-20(24)16-12-13-19(25-2)17(21)14-16/h5,7-10,12-14H,3-4,6,11H2,1-2H3,(H,23,24)/b22-18-

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)=110.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -6.73251  SlogP: 5.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032657  Sterimol/B1: 2.66902  Sterimol/B2: 3.1073  Sterimol/B3: 3.9868
  Sterimol/B4: 7.71797  Sterimol/L: 20.2162 
 
 Surface and Volume Properties
  Accessible surface: 666.169  Positive charged surface: 395.932  Negative charged surface: 270.237  Volume: 364.25
  Hydrophobic surface: 581.183  Hydrophilic surface: 84.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.