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PUBCHEM-ZINC06890832

 MMsINC code: MMs03891574
Type: Neutral
Formula: C22H20N2O
SMILES:   o1c(ccc1\C=N\c1ccc(cc1)CCCC)-c1ccc(cc1)C#N
InChI:   InChI=1/C22H20N2O/c1-2-3-4-17-7-11-20(12-8-17)24-16-21-13-14-22(25-21)19-9-5-18(15-23)6-10-19/h5-14,16H,2-4H2,1H3/b24-16+

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Potential Energy
Epot(MMFF94)=65.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.415 g/mol  logS: -7.82688  SlogP: 5.91145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203321  Sterimol/B1: 2.5147  Sterimol/B2: 3.6512  Sterimol/B3: 4.67824
  Sterimol/B4: 6.83836  Sterimol/L: 22.343 
 
 Surface and Volume Properties
  Accessible surface: 659.648  Positive charged surface: 396.119  Negative charged surface: 263.529  Volume: 342.25
  Hydrophobic surface: 531.158  Hydrophilic surface: 128.49
 
 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: no related molecules available.