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PUBCHEM-ZINC05387185

 MMsINC code: MMs03255221
Type: Neutral
Formula: C24H18N4O
SMILES:   O=C(Nc1[nH]c2c(n1)cccc2)c1c2c(nc(-c3ccccc3)c1C)cccc2
InChI:   InChI=1/C24H18N4O/c1-15-21(23(29)28-24-26-19-13-7-8-14-20(19)27-24)17-11-5-6-12-18(17)25-22(15)16-9-3-2-4-10-16/h2-14H,1H3,(H2,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -7.5205  SlogP: 5.33882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497605  Sterimol/B1: 3.5423  Sterimol/B2: 3.83776  Sterimol/B3: 4.33028
  Sterimol/B4: 8.90861  Sterimol/L: 18.3071 
 
 Surface and Volume Properties
  Accessible surface: 641.4  Positive charged surface: 347.908  Negative charged surface: 287.023  Volume: 364.75
  Hydrophobic surface: 540.986  Hydrophilic surface: 100.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.