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PUBCHEM-ZINC05400493

 MMsINC code: MMs03258035
Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H19N3O/c1-28-18-13-11-17(12-14-18)23-22(16-7-3-2-4-8-16)26-24(27-23)20-15-25-21-10-6-5-9-19(20)21/h2-15,25H,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -7.8054  SlogP: 5.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283155  Sterimol/B1: 2.52351  Sterimol/B2: 3.43881  Sterimol/B3: 3.80827
  Sterimol/B4: 8.00857  Sterimol/L: 18.7142 
 
 Surface and Volume Properties
  Accessible surface: 638.682  Positive charged surface: 385.726  Negative charged surface: 247.958  Volume: 361.625
  Hydrophobic surface: 558.945  Hydrophilic surface: 79.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.