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ENAMINE-ZINC04808235

 MMsINC code: MMs01552553
Type: Tautomer
Formula: C21H16N2O3
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C21H16N2O3/c1-13(23)18(11-22)19(24)12-26-21(25)20-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)20/h2-10,18,23H,12H2,1H3/b23-13+/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -6.52704  SlogP: 3.89835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538639  Sterimol/B1: 3.24089  Sterimol/B2: 4.56692  Sterimol/B3: 5.69484
  Sterimol/B4: 6.52157  Sterimol/L: 15.7999 
 
 Surface and Volume Properties
  Accessible surface: 610.02  Positive charged surface: 298.152  Negative charged surface: 289.354  Volume: 327.75
  Hydrophobic surface: 444.482  Hydrophilic surface: 165.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01552551
ENAMINE-ZINC04808235