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CHEMDIV-ZINC02714272

 MMsINC code: MMs00885328
Type: Neutral
Formula: C26H21FN4
SMILES:   Fc1ccc(cc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H21FN4/c1-18-6-5-9-22(14-18)31-16-23(20-7-3-2-4-8-20)24-25(29-17-30-26(24)31)28-15-19-10-12-21(27)13-11-19/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)=102.571 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: 0.0652455  Sterimol/B1: 2.42457  Sterimol/B2: 4.52844  Sterimol/B3: 4.92725
  Sterimol/B4: 7.20555  Sterimol/L: 18.8693 
 
 Surface and Volume Properties
  Accessible surface: 678.938  Positive charged surface: 405.065  Negative charged surface: 269.316  Volume: 397.25
  Hydrophobic surface: 609.847  Hydrophilic surface: 69.091
 
 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.