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


ENAMINE-ZINC03273436

 MMsINC code: MMs01343974
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H22N2O4/c26-22(24-14-17-9-6-12-28-17)15-29-23(27)19-13-21(16-7-2-1-3-8-16)25-20-11-5-4-10-18(19)20/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,24,26)/t17-/m0/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)=109.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.61792  SlogP: 3.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110275  Sterimol/B1: 2.54173  Sterimol/B2: 2.98812  Sterimol/B3: 3.23733
  Sterimol/B4: 11.6343  Sterimol/L: 19.1244 
 
 Surface and Volume Properties
  Accessible surface: 701.164  Positive charged surface: 441.042  Negative charged surface: 249.051  Volume: 376.125
  Hydrophobic surface: 589.472  Hydrophilic surface: 111.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.