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PUBCHEM-ZINC06494961

 MMsINC code: MMs03767598
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1cc2[nH]c(cc2cc1C(N)=N)-c1cccc(OC2CCCCC2C)c1O
InChI:   InChI=1/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -6.17916  SlogP: 4.92117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345095  Sterimol/B1: 2.32646  Sterimol/B2: 2.67743  Sterimol/B3: 4.56794
  Sterimol/B4: 6.81785  Sterimol/L: 20.0324 
 
 Surface and Volume Properties
  Accessible surface: 640.952  Positive charged surface: 412.868  Negative charged surface: 223.468  Volume: 364.125
  Hydrophobic surface: 451.385  Hydrophilic surface: 189.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03767599
PUBCHEM-ZINC06494961