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CHEMSTAR-ZINC00047192

 MMsINC code: MMs01072494
Type: Neutral
Formula: C22H20N2O2
SMILES:   Oc1cc(ccc1\N=C\c1ccc(cc1)\C=N\c1ccc(cc1O)C)C
InChI:   InChI=1/C22H20N2O2/c1-15-3-9-19(21(25)11-15)23-13-17-5-7-18(8-6-17)14-24-20-10-4-16(2)12-22(20)26/h3-14,25-26H,1-2H3/b23-13+,24-14+

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Potential Energy
Epot(MMFF94)=101.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.4583  SlogP: 5.21584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295581  Sterimol/B1: 3.30205  Sterimol/B2: 3.72924  Sterimol/B3: 4.2419
  Sterimol/B4: 4.7716  Sterimol/L: 22.2217 
 
 Surface and Volume Properties
  Accessible surface: 670.444  Positive charged surface: 415.696  Negative charged surface: 254.748  Volume: 347.75
  Hydrophobic surface: 549.803  Hydrophilic surface: 120.641
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.