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


NANOSIN-ZINC01884015

 MMsINC code: MMs02199791
Type: Neutral
Formula: C22H15NO2
SMILES:   OC(=O)c1ccc(\N=C\c2ccc(cc2)C#Cc2ccccc2)cc1
InChI:   InChI=1/C22H15NO2/c24-22(25)20-12-14-21(15-13-20)23-16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-5,8-16H,(H,24,25)/b23-16+

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)=67.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.367 g/mol  logS: -5.94872  SlogP: 4.53521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751082  Sterimol/B1: 2.6912  Sterimol/B2: 2.79919  Sterimol/B3: 3.54232
  Sterimol/B4: 4.21282  Sterimol/L: 22.7866 
 
 Surface and Volume Properties
  Accessible surface: 638.341  Positive charged surface: 333.767  Negative charged surface: 304.574  Volume: 327.125
  Hydrophobic surface: 525.245  Hydrophilic surface: 113.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02199792
NANOSIN-ZINC01884015