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ASINEX-ZINC00315755

 MMsINC code: MMs00117048
Type: Neutral
Formula: C20H19FN2O2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C20H19FN2O2/c1-3-23(4-2)17-11-5-14(6-12-17)13-18-20(24)25-19(22-18)15-7-9-16(21)10-8-15/h5-13H,3-4H2,1-2H3/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.382 g/mol  logS: -5.93382  SlogP: 4.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340563  Sterimol/B1: 2.06321  Sterimol/B2: 4.81256  Sterimol/B3: 5.39952
  Sterimol/B4: 6.02103  Sterimol/L: 17.097 
 
 Surface and Volume Properties
  Accessible surface: 594.643  Positive charged surface: 335.21  Negative charged surface: 259.433  Volume: 327.5
  Hydrophobic surface: 455.6  Hydrophilic surface: 139.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.