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


CHEMBRIDGE-ZINC01065213

 MMsINC code: MMs00656832
Type: Neutral
Formula: C16H16BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cccc(Cl)c1N1CCCCC1
InChI:   InChI=1/C16H16BrClN2O2/c17-14-8-7-13(22-14)16(21)19-12-6-4-5-11(18)15(12)20-9-2-1-3-10-20/h4-8H,1-3,9-10H2,(H,19,21)

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)=129.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.673 g/mol  logS: -5.92394  SlogP: 4.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100595  Sterimol/B1: 2.53895  Sterimol/B2: 3.41033  Sterimol/B3: 3.92472
  Sterimol/B4: 9.84613  Sterimol/L: 13.7305 
 
 Surface and Volume Properties
  Accessible surface: 569.17  Positive charged surface: 284.864  Negative charged surface: 284.306  Volume: 305.125
  Hydrophobic surface: 518.281  Hydrophilic surface: 50.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.