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NCID-ZINC05488137

 MMsINC code: MMs02465844
Type: Neutral
Formula: C22H22N2O
SMILES:   O=C(\C=C\1/Nc2c(cccc2)C/1(C)C)C1=Nc2c(cccc2)C1(C)C
InChI:   InChI=1/C22H22N2O/c1-21(2)14-9-5-7-11-16(14)23-19(21)13-18(25)20-22(3,4)15-10-6-8-12-17(15)24-20/h5-13,23H,1-4H3/b19-13-

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Potential Energy
Epot(MMFF94)=110.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -5.50886  SlogP: 4.9066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451892  Sterimol/B1: 2.37121  Sterimol/B2: 2.66168  Sterimol/B3: 4.88433
  Sterimol/B4: 6.63135  Sterimol/L: 18.0632 
 
 Surface and Volume Properties
  Accessible surface: 603.374  Positive charged surface: 366.537  Negative charged surface: 236.837  Volume: 339.5
  Hydrophobic surface: 495.307  Hydrophilic surface: 108.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.