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


CHEMBRIDGE-ZINC04954666

 MMsINC code: MMs00814665
Type: Neutral
Formula: C16H21BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N\OC(=O)CCC1CCCCC1)/N
InChI:   InChI=1/C16H21BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H2,18,19)

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)=74.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.26 g/mol  logS: -6.44913  SlogP: 3.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218478  Sterimol/B1: 2.92318  Sterimol/B2: 3.14307  Sterimol/B3: 3.2589
  Sterimol/B4: 5.28011  Sterimol/L: 19.972 
 
 Surface and Volume Properties
  Accessible surface: 588.572  Positive charged surface: 350.463  Negative charged surface: 238.109  Volume: 307.375
  Hydrophobic surface: 486.962  Hydrophilic surface: 101.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.