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


ENAMINE-ZINC03470364

 MMsINC code: MMs01461099
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)N2CCCCC2)=O)c1C
InChI:   InChI=1/C20H24N2O5/c1-14-18(15(2)27-21-14)12-25-17-8-6-7-16(11-17)20(24)26-13-19(23)22-9-4-3-5-10-22/h6-8,11H,3-5,9-10,12-13H2,1-2H3

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)=81.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.67875  SlogP: 3.30614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490076  Sterimol/B1: 2.17973  Sterimol/B2: 2.52747  Sterimol/B3: 6.57472
  Sterimol/B4: 6.78142  Sterimol/L: 20.2885 
 
 Surface and Volume Properties
  Accessible surface: 669.06  Positive charged surface: 428.914  Negative charged surface: 240.145  Volume: 356.875
  Hydrophobic surface: 561.752  Hydrophilic surface: 107.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.