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PUBCHEM-ZINC01848890

 MMsINC code: MMs02824981
Type: Neutral
Formula: C27H18N4O
SMILES:   O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C27H18N4O/c32-27-21-10-4-5-11-22(21)30-26(19-8-2-1-3-9-19)31(27)20-16-14-18(15-17-20)25-28-23-12-6-7-13-24(23)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)=132.2 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: 0.0482664  Sterimol/B1: 2.42624  Sterimol/B2: 2.85441  Sterimol/B3: 4.35255
  Sterimol/B4: 9.35581  Sterimol/L: 20.0638 
 
 Surface and Volume Properties
  Accessible surface: 679.361  Positive charged surface: 376.824  Negative charged surface: 302.537  Volume: 393.625
  Hydrophobic surface: 605.083  Hydrophilic surface: 74.278
 
 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.