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


PUBCHEM-ZINC02506264

 MMsINC code: MMs02890292
Type: Neutral
Formula: C24H21BrN2O5
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OC(=O)c2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C24H21BrN2O5/c1-3-31-22-13-10-18(25)14-20(22)23(28)27-26-15-17-6-4-5-7-21(17)32-24(29)16-8-11-19(30-2)12-9-16/h4-15H,3H2,1-2H3,(H,27,28)/b26-15+

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)=189.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.345 g/mol  logS: -7.17057  SlogP: 4.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147057  Sterimol/B1: 2.6275  Sterimol/B2: 3.12626  Sterimol/B3: 5.60005
  Sterimol/B4: 10.323  Sterimol/L: 15.7377 
 
 Surface and Volume Properties
  Accessible surface: 684.166  Positive charged surface: 384.851  Negative charged surface: 299.316  Volume: 421.375
  Hydrophobic surface: 586.766  Hydrophilic surface: 97.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.