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


NCID-ZINC01724429

 MMsINC code: MMs02348445
Type: Neutral
Formula: C20H15NO
SMILES:   Oc1ccccc1\C=N\c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C20H15NO/c22-20-8-4-2-6-15(20)13-21-17-9-10-19-16(12-17)11-14-5-1-3-7-18(14)19/h1-10,12-13,22H,11H2/b21-13+

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)=92.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.346 g/mol  logS: -5.84493  SlogP: 4.71397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174541  Sterimol/B1: 2.63622  Sterimol/B2: 3.08559  Sterimol/B3: 3.91502
  Sterimol/B4: 4.062  Sterimol/L: 18.353 
 
 Surface and Volume Properties
  Accessible surface: 543.365  Positive charged surface: 313.547  Negative charged surface: 219.207  Volume: 291.625
  Hydrophobic surface: 491.83  Hydrophilic surface: 51.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.