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AURORAFEINCHEMIE-ZINC00344018

 MMsINC code: MMs00446588
Type: Tautomer
Formula: C22H18N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=1CCN(C=12)c1ccc(cc1)C)C
InChI:   InChI=1/C22H18N4/c1-14-7-9-16(10-8-14)25-12-11-17-15(2)18(13-23)21-24-19-5-3-4-6-20(19)26(21)22(17)25/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.73934  SlogP: 4.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658668  Sterimol/B1: 3.6228  Sterimol/B2: 3.62385  Sterimol/B3: 3.90143
  Sterimol/B4: 7.37563  Sterimol/L: 14.4973 
 
 Surface and Volume Properties
  Accessible surface: 550.562  Positive charged surface: 333.411  Negative charged surface: 217.151  Volume: 334.25
  Hydrophobic surface: 451.671  Hydrophilic surface: 98.891
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00446587
AURORAFEINCHEMIE-ZINC00344018