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


ENAMINE-ZINC00430400

 MMsINC code: MMs01230431
Type: Neutral
Formula: C21H15NO2
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H15NO2/c1-14-9-11-15(12-10-14)13-19-21(23)24-20(22-19)18-8-4-6-16-5-2-3-7-17(16)18/h2-13H,1H3/b19-13-

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)=120.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -7.40881  SlogP: 4.49272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125484  Sterimol/B1: 2.51148  Sterimol/B2: 2.9234  Sterimol/B3: 3.48814
  Sterimol/B4: 8.95126  Sterimol/L: 14.8213 
 
 Surface and Volume Properties
  Accessible surface: 534.944  Positive charged surface: 273.781  Negative charged surface: 250.459  Volume: 305.625
  Hydrophobic surface: 457.172  Hydrophilic surface: 77.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.