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


OTAVA-ZINC01805889

 MMsINC code: MMs02564442
Type: Tautomer
Formula: C20H21NO2
SMILES:   O1c2c(cc(cc2)C)/C(=N/C(C)C)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C20H21NO2/c1-13(2)21-18-12-20(15-6-8-16(22-4)9-7-15)23-19-10-5-14(3)11-17(18)19/h5-13H,1-4H3/b21-18-

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)=149.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -5.82198  SlogP: 4.63462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234583  Sterimol/B1: 3.0142  Sterimol/B2: 3.35635  Sterimol/B3: 3.50253
  Sterimol/B4: 7.5741  Sterimol/L: 17.0763 
 
 Surface and Volume Properties
  Accessible surface: 581.604  Positive charged surface: 379.693  Negative charged surface: 201.911  Volume: 313.5
  Hydrophobic surface: 519.71  Hydrophilic surface: 61.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02564441
OTAVA-ZINC01805889