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ENAMINE-ZINC05600585

 MMsINC code: MMs01626077
Type: Neutral
Formula: C24H18N4O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1nc2c(cc1)cccc2)c1ncccc1
InChI:   InChI=1/C24H18N4O/c29-24-27-22(17-9-2-1-3-10-17)21(23(28-24)20-12-6-7-15-25-20)19-14-13-16-8-4-5-11-18(16)26-19/h1-15,23H,(H2,27,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -5.27407  SlogP: 4.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272854  Sterimol/B1: 2.5151  Sterimol/B2: 4.27379  Sterimol/B3: 4.92116
  Sterimol/B4: 8.78527  Sterimol/L: 11.8827 
 
 Surface and Volume Properties
  Accessible surface: 616.181  Positive charged surface: 375.919  Negative charged surface: 237.553  Volume: 365.75
  Hydrophobic surface: 516.878  Hydrophilic surface: 99.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.