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PUBCHEM-ZINC04239011

 MMsINC code: MMs03106569
Type: Neutral
Formula: C22H19F2N5O
SMILES:   Fc1cc(cc(F)c1)C1=Nc2c(nc(nc2)NCC)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C22H19F2N5O/c1-2-25-22-26-13-18-20(28-22)29(9-8-14-6-4-3-5-7-14)21(30)19(27-18)15-10-16(23)12-17(24)11-15/h3-7,10-13H,2,8-9H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.424 g/mol  logS: -6.21222  SlogP: 3.89667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318019  Sterimol/B1: 2.4936  Sterimol/B2: 2.74517  Sterimol/B3: 3.17752
  Sterimol/B4: 11.9931  Sterimol/L: 16.6174 
 
 Surface and Volume Properties
  Accessible surface: 680.28  Positive charged surface: 423.616  Negative charged surface: 256.664  Volume: 369.875
  Hydrophobic surface: 578.471  Hydrophilic surface: 101.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.