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OTAVA-ZINC01892357

 MMsINC code: MMs02565049
Type: Neutral
Formula: C25H23NO2
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2ccc(OCC)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C25H23NO2/c1-3-18-10-15-24-22(16-18)23(17-25(28-24)19-8-6-5-7-9-19)26-20-11-13-21(14-12-20)27-4-2/h5-17H,3-4H2,1-2H3/b26-23+

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Potential Energy
Epot(MMFF94)=119.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -7.83385  SlogP: 6.20197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343713  Sterimol/B1: 2.03543  Sterimol/B2: 2.62891  Sterimol/B3: 4.56066
  Sterimol/B4: 10.504  Sterimol/L: 17.5141 
 
 Surface and Volume Properties
  Accessible surface: 686.962  Positive charged surface: 421.841  Negative charged surface: 265.121  Volume: 374.625
  Hydrophobic surface: 621.999  Hydrophilic surface: 64.963
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02565050
OTAVA-ZINC01892357