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


NCID-ZINC01644609

 MMsINC code: MMs02285647
Type: Tautomer
Formula: C22H20N2O2
SMILES:   O(C)c1cc(\N=C/c2ccc(cc2)\C=N/c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C22H20N2O2/c1-25-21-7-3-5-19(13-21)23-15-17-9-11-18(12-10-17)16-24-20-6-4-8-22(14-20)26-2/h3-16H,1-2H3/b23-15-,24-16-

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)=178.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.33512  SlogP: 5.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998033  Sterimol/B1: 3.82202  Sterimol/B2: 3.85389  Sterimol/B3: 3.90915
  Sterimol/B4: 6.07517  Sterimol/L: 17.9111 
 
 Surface and Volume Properties
  Accessible surface: 601.838  Positive charged surface: 429.184  Negative charged surface: 172.654  Volume: 343.25
  Hydrophobic surface: 514.243  Hydrophilic surface: 87.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02285646
NCID-ZINC01644609