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ASINEX-ZINC00857256

 MMsINC code: MMs00195742
Type: Neutral
Formula: C23H19N3O
SMILES:   Oc1ccc(cc1)\C=N\c1n(nc(C)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H19N3O/c1-17-22(19-8-4-2-5-9-19)23(24-16-18-12-14-21(27)15-13-18)26(25-17)20-10-6-3-7-11-20/h2-16,27H,1H3/b24-16+

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Potential Energy
Epot(MMFF94)=121.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -6.15261  SlogP: 5.30392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114982  Sterimol/B1: 3.17455  Sterimol/B2: 4.51232  Sterimol/B3: 6.43162
  Sterimol/B4: 7.59919  Sterimol/L: 13.8511 
 
 Surface and Volume Properties
  Accessible surface: 627.171  Positive charged surface: 349.603  Negative charged surface: 277.568  Volume: 356.375
  Hydrophobic surface: 561.719  Hydrophilic surface: 65.452
 
 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.