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CHEMDIV-ZINC05014215

 MMsINC code: MMs00979227
Type: Neutral
Formula: C22H15NO
SMILES:   o1nc2c(cc(cc2)C#Cc2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H15NO/c1-16-7-12-19(13-8-16)22-20-15-18(11-14-21(20)23-24-22)10-9-17-5-3-2-4-6-17/h2-8,11-15H,1H3

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Potential Energy
Epot(MMFF94)=94.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.368 g/mol  logS: -7.41671  SlogP: 5.20303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187194  Sterimol/B1: 2.30465  Sterimol/B2: 2.95989  Sterimol/B3: 3.06973
  Sterimol/B4: 9.6873  Sterimol/L: 17.1328 
 
 Surface and Volume Properties
  Accessible surface: 606.478  Positive charged surface: 306.279  Negative charged surface: 295.903  Volume: 319.125
  Hydrophobic surface: 569.506  Hydrophilic surface: 36.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.