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PUBCHEM-ZINC05411982

 MMsINC code: MMs03260638
Type: Tautomer
Formula: C18H20N2O2
SMILES:   Oc1ccccc1/C(=N/CC\N=C(\C)/c1ccccc1O)/C
InChI:   InChI=1/C18H20N2O2/c1-13(15-7-3-5-9-17(15)21)19-11-12-20-14(2)16-8-4-6-10-18(16)22/h3-10,21-22H,11-12H2,1-2H3/b19-13+,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.2694  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540797  Sterimol/B1: 2.42482  Sterimol/B2: 2.43211  Sterimol/B3: 5.14185
  Sterimol/B4: 5.17187  Sterimol/L: 18.4699 
 
 Surface and Volume Properties
  Accessible surface: 560.879  Positive charged surface: 349.494  Negative charged surface: 211.385  Volume: 300.5
  Hydrophobic surface: 471.538  Hydrophilic surface: 89.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03260637
PUBCHEM-ZINC05411982