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


ENAMINE-ZINC03560428

 MMsINC code: MMs01508666
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1oc(cc1)\C=C\C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C17H17BrN2O3/c18-16-7-5-13(23-16)6-8-17(21)19-14-3-1-2-4-15(14)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)/b8-6+

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)=123.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.2328  SlogP: 3.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060077  Sterimol/B1: 2.56408  Sterimol/B2: 3.3167  Sterimol/B3: 4.01218
  Sterimol/B4: 8.92605  Sterimol/L: 15.3378 
 
 Surface and Volume Properties
  Accessible surface: 599.138  Positive charged surface: 334.64  Negative charged surface: 264.497  Volume: 316.625
  Hydrophobic surface: 535.019  Hydrophilic surface: 64.119
 
 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.