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CHEMDIV-ZINC02714376

 MMsINC code: MMs00885352
Type: Neutral
Formula: C26H21FN4
SMILES:   Fc1ccc(cc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H21FN4/c1-18-7-13-22(14-8-18)31-16-23(20-5-3-2-4-6-20)24-25(29-17-30-26(24)31)28-15-19-9-11-21(27)12-10-19/h2-14,16-17H,15H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.48 g/mol  logS: -8.60347  SlogP: 6.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508986  Sterimol/B1: 3.55503  Sterimol/B2: 3.71606  Sterimol/B3: 5.75616
  Sterimol/B4: 5.96093  Sterimol/L: 19.7073 
 
 Surface and Volume Properties
  Accessible surface: 680.379  Positive charged surface: 405.18  Negative charged surface: 270.023  Volume: 399.375
  Hydrophobic surface: 607.917  Hydrophilic surface: 72.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.