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


ENAMINE-ZINC06638477

 MMsINC code: MMs01688434
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(CC(=O)NCC(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C20H22N2O3/c23-19(13-21-20(24)14-25-16-9-2-1-3-10-16)22-18-12-6-8-15-7-4-5-11-17(15)18/h1-5,7,9-11,18H,6,8,12-14H2,(H,21,24)(H,22,23)/t18-/m1/s1

Download   format file 
Drug Similarity  |  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)=87.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.44916  SlogP: 2.47087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327703  Sterimol/B1: 3.082  Sterimol/B2: 3.99524  Sterimol/B3: 4.82269
  Sterimol/B4: 5.06109  Sterimol/L: 19.7142 
 
 Surface and Volume Properties
  Accessible surface: 629.853  Positive charged surface: 397.653  Negative charged surface: 232.199  Volume: 331.5
  Hydrophobic surface: 529.607  Hydrophilic surface: 100.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.