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PUBCHEM-ZINC06282477

 MMsINC code: MMs03658131
Type: Neutral
Formula: C27H21N5O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1cc
ccc1
InChI:   InChI=1/C27H21N5O2/c1-33-24-13-12-18(15-25(24)34-2)26-20(17-32(31-26)21-8-4-3-5-9-21)14-19(16-28)27-29-22-10-6-7-11-23(22)30-27/h3-15,17H,1-2H3,(H,29,30)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.498 g/mol  logS: -6.92049  SlogP: 5.49698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960365  Sterimol/B1: 3.31846  Sterimol/B2: 4.53875  Sterimol/B3: 6.02684
  Sterimol/B4: 9.4254  Sterimol/L: 17.0737 
 
 Surface and Volume Properties
  Accessible surface: 731.966  Positive charged surface: 455.846  Negative charged surface: 276.119  Volume: 429.5
  Hydrophobic surface: 598.19  Hydrophilic surface: 133.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.