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


ENAMINE-ZINC04550025

 MMsINC code: MMs01547097
Type: Neutral
Formula: C19H24N2O5
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)CC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C19H24N2O5/c1-7-25-19(24)17-11(3)16(12(4)20-17)18(23)26-9-15(22)14-8-10(2)21(6)13(14)5/h8,20H,7,9H2,1-6H3

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)=70.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -2.60881  SlogP: 3.16248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599522  Sterimol/B1: 3.77257  Sterimol/B2: 4.01032  Sterimol/B3: 5.01079
  Sterimol/B4: 5.66885  Sterimol/L: 20.9112 
 
 Surface and Volume Properties
  Accessible surface: 677.722  Positive charged surface: 444.107  Negative charged surface: 233.615  Volume: 353.375
  Hydrophobic surface: 514.539  Hydrophilic surface: 163.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.