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


PUBCHEM-ZINC02052930

 MMsINC code: MMs02866789
Type: Neutral
Formula: C22H19NO2
SMILES:   O(NC(=C)c1ccc(cc1)C)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H19NO2/c1-16-8-10-18(11-9-16)17(2)23-25-22(24)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-15,23H,2H2,1H3

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)=133.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -6.69388  SlogP: 4.99432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00114165  Sterimol/B1: 2.10361  Sterimol/B2: 2.51216  Sterimol/B3: 3.77595
  Sterimol/B4: 4.85468  Sterimol/L: 21.5661 
 
 Surface and Volume Properties
  Accessible surface: 621.857  Positive charged surface: 298.089  Negative charged surface: 312.584  Volume: 335.125
  Hydrophobic surface: 537.257  Hydrophilic surface: 84.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.