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PUBCHEM-ZINC01028146

 MMsINC code: MMs02759930
Type: Neutral
Formula: C27H21N5
SMILES:   [nH]1cc(c2c1cccc2)C(\N=C\c1c2c([nH]c1)cccc2)\N=C\c1c2c([nH]c
1)cccc2
InChI:   InChI=1/C27H21N5/c1-4-10-24-20(7-1)18(13-28-24)15-31-27(23-17-30-26-12-6-3-9-22(23)26)32-16-19-14-29-25-11-5-2-8-21(19)25/h1-17,27-30H/b31-15+,32-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.5 g/mol  logS: -5.89931  SlogP: 6.4628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214066  Sterimol/B1: 2.46006  Sterimol/B2: 5.01537  Sterimol/B3: 7.19242
  Sterimol/B4: 8.04944  Sterimol/L: 15.431 
 
 Surface and Volume Properties
  Accessible surface: 713.023  Positive charged surface: 394.037  Negative charged surface: 305.499  Volume: 411
  Hydrophobic surface: 549.726  Hydrophilic surface: 163.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.