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


ENAMINE-ZINC03311319

 MMsINC code: MMs01364082
Type: Neutral
Formula: C20H21NO2
SMILES:   O(C)c1cc(ccc1OC)/C(=C/c1ccc(cc1)C(C)C)/C#N
InChI:   InChI=1/C20H21NO2/c1-14(2)16-7-5-15(6-8-16)11-18(13-21)17-9-10-19(22-3)20(12-17)23-4/h5-12,14H,1-4H3/b18-11+

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)=106.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.62424  SlogP: 4.89138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380897  Sterimol/B1: 2.49978  Sterimol/B2: 4.88136  Sterimol/B3: 5.01312
  Sterimol/B4: 5.52519  Sterimol/L: 18.3225 
 
 Surface and Volume Properties
  Accessible surface: 595.894  Positive charged surface: 411.278  Negative charged surface: 184.617  Volume: 321.125
  Hydrophobic surface: 483.042  Hydrophilic surface: 112.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.