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PUBCHEM-ZINC05250338

 MMsINC code: MMs03228286
Type: Neutral
Formula: C22H20N4O
SMILES:   Oc1cc(C)c(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CC)cc1
InChI:   InChI=1/C22H20N4O/c1-4-16-14(3)17(12-23)22-25-19-7-5-6-8-20(19)26(22)21(16)24-18-10-9-15(27)11-13(18)2/h5-11,24,27H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=121.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -5.42481  SlogP: 5.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196942  Sterimol/B1: 2.54801  Sterimol/B2: 3.95257  Sterimol/B3: 4.68666
  Sterimol/B4: 9.73973  Sterimol/L: 13.1567 
 
 Surface and Volume Properties
  Accessible surface: 579.394  Positive charged surface: 328.959  Negative charged surface: 250.435  Volume: 348.5
  Hydrophobic surface: 409.532  Hydrophilic surface: 169.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.