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


PUBCHEM-ZINC06535790

 MMsINC code: MMs03786795
Type: Neutral
Formula: C21H19BrN2O
SMILES:   Brc1ccc(cc1)-c1nn2c(c1)-c1c(OC23CCCCC3)cccc1
InChI:   InChI=1/C21H19BrN2O/c22-16-10-8-15(9-11-16)18-14-19-17-6-2-3-7-20(17)25-21(24(19)23-18)12-4-1-5-13-21/h2-3,6-11,14H,1,4-5,12-13H2

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)=99.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.3 g/mol  logS: -7.322  SlogP: 6.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737636  Sterimol/B1: 2.50413  Sterimol/B2: 3.80313  Sterimol/B3: 4.04001
  Sterimol/B4: 9.21835  Sterimol/L: 16.9002 
 
 Surface and Volume Properties
  Accessible surface: 592.128  Positive charged surface: 303.764  Negative charged surface: 288.364  Volume: 343
  Hydrophobic surface: 573.953  Hydrophilic surface: 18.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.