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PUBCHEM-ZINC02546548

 MMsINC code: MMs02898800
Type: Neutral
Formula: C18H17N3O2
SMILES:   O(CC)C(=O)/C(=C\Nc1ccc(Nc2ccccc2)cc1)/C#N
InChI:   InChI=1/C18H17N3O2/c1-2-23-18(22)14(12-19)13-20-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h3-11,13,20-21H,2H2,1H3/b14-13+

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Potential Energy
Epot(MMFF94)=89.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.19657  SlogP: 3.81268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189298  Sterimol/B1: 2.85472  Sterimol/B2: 3.27486  Sterimol/B3: 3.63579
  Sterimol/B4: 6.27519  Sterimol/L: 19.1313 
 
 Surface and Volume Properties
  Accessible surface: 604.685  Positive charged surface: 349.422  Negative charged surface: 255.263  Volume: 304.625
  Hydrophobic surface: 442.425  Hydrophilic surface: 162.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.