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PUBCHEM-ZINC04997687

 MMsINC code: MMs03188373
Type: Neutral
Formula: C26H20N4O
SMILES:   O(CCn1cc(c2c1cccc2)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C26H20N4O/c27-17-19(26-28-23-11-5-6-12-24(23)29-26)16-20-18-30(25-13-7-4-10-22(20)25)14-15-31-21-8-2-1-3-9-21/h1-13,16,18H,14-15H2,(H,28,29)/b19-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.473 g/mol  logS: -6.29927  SlogP: 5.92718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151088  Sterimol/B1: 4.50847  Sterimol/B2: 5.09961  Sterimol/B3: 5.72431
  Sterimol/B4: 8.29519  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 693.013  Positive charged surface: 382.583  Negative charged surface: 306.213  Volume: 398
  Hydrophobic surface: 584.668  Hydrophilic surface: 108.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.