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PUBCHEM-ZINC00999614

 MMsINC code: MMs02753190
Type: Neutral
Formula: C20H19F2N3O2
SMILES:   Fc1cc(F)ccc1OCC(=O)NCc1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C20H19F2N3O2/c1-13-17(14(2)25(24-13)16-6-4-3-5-7-16)11-23-20(26)12-27-19-9-8-15(21)10-18(19)22/h3-10H,11-12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.387 g/mol  logS: -4.74638  SlogP: 3.72894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540438  Sterimol/B1: 2.37746  Sterimol/B2: 2.53045  Sterimol/B3: 5.26425
  Sterimol/B4: 8.45819  Sterimol/L: 19.8126 
 
 Surface and Volume Properties
  Accessible surface: 647.58  Positive charged surface: 351.748  Negative charged surface: 295.832  Volume: 342.375
  Hydrophobic surface: 573.052  Hydrophilic surface: 74.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.