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


ENAMINE-ZINC06652213

 MMsINC code: MMs01692779
Type: Neutral
Formula: C23H22N2O3
SMILES:   O1CCOc2c1cc(NC(=O)C(Nc1ccc(cc1)-c1ccccc1)C)cc2
InChI:   InChI=1/C23H22N2O3/c1-16(23(26)25-20-11-12-21-22(15-20)28-14-13-27-21)24-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16,24H,13-14H2,1H3,(H,25,26)/t16-/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)=139.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.18096  SlogP: 4.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331575  Sterimol/B1: 2.24467  Sterimol/B2: 2.51991  Sterimol/B3: 4.93097
  Sterimol/B4: 7.44421  Sterimol/L: 21.8778 
 
 Surface and Volume Properties
  Accessible surface: 671.795  Positive charged surface: 406.748  Negative charged surface: 253.307  Volume: 365.125
  Hydrophobic surface: 584.997  Hydrophilic surface: 86.798
 
 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.