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PUBCHEM-ZINC01457017

 MMsINC code: MMs02807933
Type: Neutral
Formula: C23H17N3O
SMILES:   Oc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H17N3O/c27-17-12-10-16(11-13-17)22-21(15-6-2-1-3-7-15)25-23(26-22)19-14-24-20-9-5-4-8-18(19)20/h1-14,24,27H,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.409 g/mol  logS: -7.39307  SlogP: 5.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282504  Sterimol/B1: 2.45387  Sterimol/B2: 2.70277  Sterimol/B3: 3.32649
  Sterimol/B4: 9.06332  Sterimol/L: 16.9571 
 
 Surface and Volume Properties
  Accessible surface: 608.949  Positive charged surface: 336.937  Negative charged surface: 266.735  Volume: 346.875
  Hydrophobic surface: 490.472  Hydrophilic surface: 118.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.