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MDPI-ZINC03847066

 MMsINC code: MMs02180513
Type: Neutral
Formula: C28H16N4O2
SMILES:   O(C)c1cc2C3C4=C(C(c2cc1OC)c1c3cccc1)C(C=CC4=C(C#N)C#N)=C(C#N
)C#N
InChI:   InChI=1/C28H16N4O2/c1-33-23-9-21-22(10-24(23)34-2)26-20-6-4-3-5-19(20)25(21)27-17(15(11-29)12-30)7-8-18(28(26)27)16(13-31)14-32/h3-10,25-26H,1-2H3/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.462 g/mol  logS: -7.71  SlogP: 4.84854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.577715  Sterimol/B1: 3.32473  Sterimol/B2: 4.49361  Sterimol/B3: 7.36757
  Sterimol/B4: 8.80265  Sterimol/L: 12.0616 
 
 Surface and Volume Properties
  Accessible surface: 673.479  Positive charged surface: 371.993  Negative charged surface: 291.175  Volume: 409.5
  Hydrophobic surface: 417.741  Hydrophilic surface: 255.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.