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


CHEMBRIDGE-ZINC01018986

 MMsINC code: MMs00652179
Type: Neutral
Formula: C19H18BrN3O3
SMILES:   Brc1cn(nc1)Cc1ccc(cc1)C(=O)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H18BrN3O3/c1-25-17-8-7-16(9-18(17)26-2)22-19(24)14-5-3-13(4-6-14)11-23-12-15(20)10-21-23/h3-10,12H,11H2,1-2H3,(H,22,24)

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)=113.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.275 g/mol  logS: -4.64397  SlogP: 4.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03858  Sterimol/B1: 2.63983  Sterimol/B2: 3.85964  Sterimol/B3: 4.12773
  Sterimol/B4: 7.29668  Sterimol/L: 20.3805 
 
 Surface and Volume Properties
  Accessible surface: 660.769  Positive charged surface: 408.872  Negative charged surface: 251.897  Volume: 354.375
  Hydrophobic surface: 571.585  Hydrophilic surface: 89.184
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.