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


ENAMINE-ZINC03303458

 MMsINC code: MMs01359798
Type: Neutral
Formula: C18H19BrN2O4
SMILES:   Brc1oc(cc1)C(OCC(=O)Nc1ccc(N2CCCCC2)cc1)=O
InChI:   InChI=1/C18H19BrN2O4/c19-16-9-8-15(25-16)18(23)24-12-17(22)20-13-4-6-14(7-5-13)21-10-2-1-3-11-21/h4-9H,1-3,10-12H2,(H,20,22)

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)=119.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.264 g/mol  logS: -5.59782  SlogP: 3.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228547  Sterimol/B1: 2.71873  Sterimol/B2: 4.01027  Sterimol/B3: 4.69162
  Sterimol/B4: 5.82805  Sterimol/L: 20.6719 
 
 Surface and Volume Properties
  Accessible surface: 651.901  Positive charged surface: 367.886  Negative charged surface: 284.014  Volume: 340.25
  Hydrophobic surface: 539.066  Hydrophilic surface: 112.835
 
 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.