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CHEMDIV-ZINC01305386

 MMsINC code: MMs00865253
Type: Neutral
Formula: C23H20N2O
SMILES:   Oc1ccc(cc1C1=Nc2c(N=C(C1)c1cc(ccc1)C)cccc2)C
InChI:   InChI=1/C23H20N2O/c1-15-6-5-7-17(12-15)21-14-22(18-13-16(2)10-11-23(18)26)25-20-9-4-3-8-19(20)24-21/h3-13,26H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=130.2 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: 0.128936  Sterimol/B1: 2.55461  Sterimol/B2: 3.06532  Sterimol/B3: 4.85524
  Sterimol/B4: 11.1431  Sterimol/L: 13.5844 
 
 Surface and Volume Properties
  Accessible surface: 607.019  Positive charged surface: 359.65  Negative charged surface: 247.369  Volume: 344.875
  Hydrophobic surface: 558.625  Hydrophilic surface: 48.394
 
 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.