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PUBCHEM-ZINC05890086

 MMsINC code: MMs03431257
Type: Tautomer
Formula: C19H22N2O2
SMILES:   Oc1ccccc1/C(=N/C(C\N=C(/C)\c1ccccc1O)C)/C
InChI:   InChI=1/C19H22N2O2/c1-13(21-15(3)17-9-5-7-11-19(17)23)12-20-14(2)16-8-4-6-10-18(16)22/h4-11,13,22-23H,12H2,1-3H3/b20-14+,21-15+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.59661  SlogP: 3.8045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163337  Sterimol/B1: 2.25317  Sterimol/B2: 3.49423  Sterimol/B3: 4.50961
  Sterimol/B4: 9.5728  Sterimol/L: 13.814 
 
 Surface and Volume Properties
  Accessible surface: 565.57  Positive charged surface: 349.773  Negative charged surface: 215.796  Volume: 321.5
  Hydrophobic surface: 489.639  Hydrophilic surface: 75.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03431256
PUBCHEM-ZINC05890086