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ASINEX-ZINC03094494

 MMsINC code: MMs00285789
Type: Neutral
Formula: C20H19FN2O2
SMILES:   Fc1cc(ccc1)C=1NC(=O)/C(/N=1)=C/c1ccc(OCCCC)cc1
InChI:   InChI=1/C20H19FN2O2/c1-2-3-11-25-17-9-7-14(8-10-17)12-18-20(24)23-19(22-18)15-5-4-6-16(21)13-15/h4-10,12-13H,2-3,11H2,1H3,(H,22,23,24)/b18-12-

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Potential Energy
Epot(MMFF94)=82.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.382 g/mol  logS: -5.89076  SlogP: 3.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00606112  Sterimol/B1: 2.39827  Sterimol/B2: 2.47313  Sterimol/B3: 4.02678
  Sterimol/B4: 7.26375  Sterimol/L: 20.2888 
 
 Surface and Volume Properties
  Accessible surface: 617.002  Positive charged surface: 356.201  Negative charged surface: 260.801  Volume: 325.875
  Hydrophobic surface: 500.767  Hydrophilic surface: 116.235
 
 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.