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


PUBCHEM-ZINC02543139

 MMsINC code: MMs02897279
Type: Neutral
Formula: C23H19BrN2O4
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C23H19BrN2O4/c1-2-29-20-12-8-17(9-13-20)23(28)30-21-10-6-16(7-11-21)15-25-26-22(27)18-4-3-5-19(24)14-18/h3-15H,2H2,1H3,(H,26,27)/b25-15+

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)=128.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.319 g/mol  logS: -7.12019  SlogP: 4.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152648  Sterimol/B1: 2.69615  Sterimol/B2: 3.35207  Sterimol/B3: 4.26054
  Sterimol/B4: 5.51173  Sterimol/L: 25.5795 
 
 Surface and Volume Properties
  Accessible surface: 760.091  Positive charged surface: 390.635  Negative charged surface: 369.456  Volume: 402
  Hydrophobic surface: 622.851  Hydrophilic surface: 137.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.