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PUBCHEM-ZINC03108427

 MMsINC code: MMs02995233
Type: Neutral
Formula: C23H14N4O
SMILES:   O\1c2c(C=C(/C/1=N\c1cc(ccc1)C#N)c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C23H14N4O/c24-14-15-6-5-8-17(12-15)25-23-18(13-16-7-1-4-11-21(16)28-23)22-26-19-9-2-3-10-20(19)27-22/h1-13H,(H,26,27)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.392 g/mol  logS: -7.06957  SlogP: 5.09778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602013  Sterimol/B1: 2.47417  Sterimol/B2: 4.13735  Sterimol/B3: 4.29805
  Sterimol/B4: 11.6324  Sterimol/L: 15.2022 
 
 Surface and Volume Properties
  Accessible surface: 637.181  Positive charged surface: 344.117  Negative charged surface: 293.064  Volume: 344.625
  Hydrophobic surface: 517.075  Hydrophilic surface: 120.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.