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


CHEMDIV-ZINC02501694

 MMsINC code: MMs00882531
Type: Neutral
Formula: C20H22BrNO2
SMILES:   Brc1ccccc1CC1=NC(Cc2c1cc(OC)c(OC)c2)(C)C
InChI:   InChI=1/C20H22BrNO2/c1-20(2)12-14-10-18(23-3)19(24-4)11-15(14)17(22-20)9-13-7-5-6-8-16(13)21/h5-8,10-11H,9,12H2,1-4H3

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)=114.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.305 g/mol  logS: -5.64337  SlogP: 4.83274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107292  Sterimol/B1: 2.41619  Sterimol/B2: 3.92541  Sterimol/B3: 5.12052
  Sterimol/B4: 9.47606  Sterimol/L: 16.323 
 
 Surface and Volume Properties
  Accessible surface: 591.016  Positive charged surface: 392.64  Negative charged surface: 198.376  Volume: 345.75
  Hydrophobic surface: 539.158  Hydrophilic surface: 51.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.