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PUBCHEM-ZINC03871746

 MMsINC code: MMs03080678
Type: Tautomer
Formula: C18H20N2O2
SMILES:   OC12CCN(C1=NC\C(=C\C(=C/C)\C)\C2=O)c1ccccc1
InChI:   InChI=1/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3/b13-3-,14-11-/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.50335  SlogP: 2.5016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0830329  Sterimol/B1: 3.32811  Sterimol/B2: 3.46305  Sterimol/B3: 5.19385
  Sterimol/B4: 5.43902  Sterimol/L: 16.0594 
 
 Surface and Volume Properties
  Accessible surface: 532.273  Positive charged surface: 347.075  Negative charged surface: 185.197  Volume: 297.75
  Hydrophobic surface: 447.464  Hydrophilic surface: 84.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03080677
PUBCHEM-ZINC03871746