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PUBCHEM-ZINC00995025

 MMsINC code: MMs02752129
Type: Neutral
Formula: C23H16N4O
SMILES:   O=C(n1nnc2c1cccc2)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C23H16N4O/c1-15-7-6-8-16(13-15)21-14-18(17-9-2-3-10-19(17)24-21)23(28)27-22-12-5-4-11-20(22)25-26-27/h2-14H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.408 g/mol  logS: -6.66352  SlogP: 4.64342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277131  Sterimol/B1: 2.12248  Sterimol/B2: 2.50207  Sterimol/B3: 4.29826
  Sterimol/B4: 8.85557  Sterimol/L: 17.0517 
 
 Surface and Volume Properties
  Accessible surface: 612.299  Positive charged surface: 302.984  Negative charged surface: 298.584  Volume: 346.25
  Hydrophobic surface: 529  Hydrophilic surface: 83.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.