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


ASINEX-ZINC00849056

 MMsINC code: MMs00191470
Type: Neutral
Formula: C15H14BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCOCC2)cc1
InChI:   InChI=1/C15H14BrClN2O3/c16-14-4-3-13(22-14)15(20)18-10-1-2-12(11(17)9-10)19-5-7-21-8-6-19/h1-4,9H,5-8H2,(H,18,20)

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)=129.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.645 g/mol  logS: -5.46127  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467912  Sterimol/B1: 3.15645  Sterimol/B2: 3.3724  Sterimol/B3: 3.91802
  Sterimol/B4: 5.32561  Sterimol/L: 17.5979 
 
 Surface and Volume Properties
  Accessible surface: 575.139  Positive charged surface: 298.496  Negative charged surface: 276.643  Volume: 301.75
  Hydrophobic surface: 500.741  Hydrophilic surface: 74.398
 
 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.