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MDPI-ZINC03847097

 MMsINC code: MMs02180540
Type: Neutral
Formula: C28H16N2
SMILES:   n1c2c3c(c4c5c(ccc4c2nc2c1cccc2)cccc5)c1c(cc3)cccc1
InChI:   InChI=1/C28H16N2/c1-3-9-19-17(7-1)13-15-21-25(19)26-20-10-4-2-8-18(20)14-16-22(26)28-27(21)29-23-11-5-6-12-24(23)30-28/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.45 g/mol  logS: -10.0111  SlogP: 7.3958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014058  Sterimol/B1: 2.66898  Sterimol/B2: 3.08496  Sterimol/B3: 3.12055
  Sterimol/B4: 9.10456  Sterimol/L: 15.6081 
 
 Surface and Volume Properties
  Accessible surface: 594.884  Positive charged surface: 307.734  Negative charged surface: 253.354  Volume: 366.25
  Hydrophobic surface: 553  Hydrophilic surface: 41.884
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.