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CHEMDIV-ZINC04122090

 MMsINC code: MMs00928049
Type: Neutral
Formula: C23H20N2O
SMILES:   Oc1cc(ccc1C1=Nc2c(N=C(C1)c1ccc(cc1)C)cccc2)C
InChI:   InChI=1/C23H20N2O/c1-15-7-10-17(11-8-15)21-14-22(18-12-9-16(2)13-23(18)26)25-20-6-4-3-5-19(20)24-21/h3-13,26H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=130.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.426 g/mol  logS: -6.44861  SlogP: 5.65434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879505  Sterimol/B1: 3.07448  Sterimol/B2: 3.69271  Sterimol/B3: 3.95009
  Sterimol/B4: 10.8387  Sterimol/L: 14.2696 
 
 Surface and Volume Properties
  Accessible surface: 611.356  Positive charged surface: 364.16  Negative charged surface: 247.196  Volume: 342.5
  Hydrophobic surface: 563.542  Hydrophilic surface: 47.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.