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


IBS-ZINC02331481

 MMsINC code: MMs01834603
Type: Neutral
Formula: C22H19BrN2O6
SMILES:   BrC1=CN(Cc2ccc(cc2)C(OC)=O)C(=O)N(Cc2ccc(cc2)C(OC)=O)C1=O
InChI:   InChI=1/C22H19BrN2O6/c1-30-20(27)16-7-3-14(4-8-16)11-24-13-18(23)19(26)25(22(24)29)12-15-5-9-17(10-6-15)21(28)31-2/h3-10,13H,11-12H2,1-2H3

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)=73.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.306 g/mol  logS: -5.65941  SlogP: 4.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523416  Sterimol/B1: 3.48717  Sterimol/B2: 3.62694  Sterimol/B3: 5.03537
  Sterimol/B4: 7.26767  Sterimol/L: 22.5069 
 
 Surface and Volume Properties
  Accessible surface: 723.304  Positive charged surface: 427.33  Negative charged surface: 295.974  Volume: 403.5
  Hydrophobic surface: 586.99  Hydrophilic surface: 136.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.