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


ENAMINE-ZINC05852370

 MMsINC code: MMs01642533
Type: Neutral
Formula: C20H30N2O5
SMILES:   O=C1N(CC(OCC(=O)NC2CCCC(C)C2C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H30N2O5/c1-12-6-5-9-16(13(12)2)21-17(23)11-27-18(24)10-22-19(25)14-7-3-4-8-15(14)20(22)26/h12-16H,3-11H2,1-2H3,(H,21,23)/t12-,13-,14-,15+,16+/m1/s1

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)=45.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -4.05792  SlogP: 1.6457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427762  Sterimol/B1: 2.8043  Sterimol/B2: 3.23896  Sterimol/B3: 5.00322
  Sterimol/B4: 5.93883  Sterimol/L: 19.4868 
 
 Surface and Volume Properties
  Accessible surface: 654.953  Positive charged surface: 470.932  Negative charged surface: 184.021  Volume: 361.5
  Hydrophobic surface: 472.421  Hydrophilic surface: 182.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.