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MDPI-ZINC04235304

 MMsINC code: MMs02184267
Type: Neutral
Formula: C26H24N6
SMILES:   N(=C(/C#N)\c1cc(ccc1)/C(=N/c1ccc(N(C)C)cc1)/C#N)/c1ccc(N(C)C
)cc1
InChI:   InChI=1/C26H24N6/c1-31(2)23-12-8-21(9-13-23)29-25(17-27)19-6-5-7-20(16-19)26(18-28)30-22-10-14-24(15-11-22)32(3)4/h5-16H,1-4H3/b29-25-,30-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.52 g/mol  logS: -6.44152  SlogP: 5.10737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05686  Sterimol/B1: 3.36795  Sterimol/B2: 4.53556  Sterimol/B3: 4.65358
  Sterimol/B4: 8.47457  Sterimol/L: 20.5006 
 
 Surface and Volume Properties
  Accessible surface: 736.633  Positive charged surface: 503.366  Negative charged surface: 233.266  Volume: 426.5
  Hydrophobic surface: 585.267  Hydrophilic surface: 151.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.