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PUBCHEM-ZINC01848896

 MMsINC code: MMs02824983
Type: Neutral
Formula: C27H18N4O
SMILES:   O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C27H18N4O/c32-27-19-12-4-6-14-21(19)30-26(18-10-2-1-3-11-18)31(27)24-17-9-5-13-20(24)25-28-22-15-7-8-16-23(22)29-25/h1-17H,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.468 g/mol  logS: -8.78258  SlogP: 5.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413567  Sterimol/B1: 2.45044  Sterimol/B2: 4.38952  Sterimol/B3: 7.52579
  Sterimol/B4: 8.14707  Sterimol/L: 13.4382 
 
 Surface and Volume Properties
  Accessible surface: 636.11  Positive charged surface: 351.518  Negative charged surface: 284.592  Volume: 395.5
  Hydrophobic surface: 581.457  Hydrophilic surface: 54.653
 
 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.