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


ASINEX-ZINC04976241

 MMsINC code: MMs00420067
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(NC(=O)C2CCN(CC2)C(=O)c2occc2)ccc1
InChI:   InChI=1/C17H17BrN2O3/c18-13-3-1-4-14(11-13)19-16(21)12-6-8-20(9-7-12)17(22)15-5-2-10-23-15/h1-5,10-12H,6-9H2,(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)=76.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -4.57227  SlogP: 3.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809406  Sterimol/B1: 2.55352  Sterimol/B2: 4.3689  Sterimol/B3: 5.13672
  Sterimol/B4: 5.52773  Sterimol/L: 17.7753 
 
 Surface and Volume Properties
  Accessible surface: 584.849  Positive charged surface: 302.959  Negative charged surface: 281.89  Volume: 313
  Hydrophobic surface: 515.13  Hydrophilic surface: 69.719
 
 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.