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


ENAMINE-ZINC03564169

 MMsINC code: MMs01510447
Type: Neutral
Formula: C18H21N3O5
SMILES:   o1nc(C)c(C(OCC(=O)N(CC(=O)Nc2ccc(cc2)C)C)=O)c1C
InChI:   InChI=1/C18H21N3O5/c1-11-5-7-14(8-6-11)19-15(22)9-21(4)16(23)10-25-18(24)17-12(2)20-26-13(17)3/h5-8H,9-10H2,1-4H3,(H,19,22)

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)=102.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -3.57667  SlogP: 1.85376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477711  Sterimol/B1: 3.21578  Sterimol/B2: 3.68561  Sterimol/B3: 3.89167
  Sterimol/B4: 7.8523  Sterimol/L: 18.942 
 
 Surface and Volume Properties
  Accessible surface: 666.229  Positive charged surface: 404.842  Negative charged surface: 261.387  Volume: 338.25
  Hydrophobic surface: 533.798  Hydrophilic surface: 132.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.