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ASINEX-ZINC01359146

 MMsINC code: MMs00245420
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1ccccc1C(=O)N(Cc1cc2cc(ccc2nc1O)C)CCO
InChI:   InChI=1/C20H19FN2O3/c1-13-6-7-18-14(10-13)11-15(19(25)22-18)12-23(8-9-24)20(26)16-4-2-3-5-17(16)21/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -4.29713  SlogP: 3.28902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263464  Sterimol/B1: 2.73782  Sterimol/B2: 4.28687  Sterimol/B3: 6.92111
  Sterimol/B4: 7.65291  Sterimol/L: 14.3289 
 
 Surface and Volume Properties
  Accessible surface: 573.333  Positive charged surface: 357.575  Negative charged surface: 213.516  Volume: 331.75
  Hydrophobic surface: 432.772  Hydrophilic surface: 140.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.