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ASINEX-ZINC01359667

 MMsINC code: MMs00245752
Type: Neutral
Formula: C21H21FN2O3
SMILES:   Fc1ccccc1C(=O)N(Cc1cc2c(nc1O)cc(cc2C)C)CCO
InChI:   InChI=1/C21H21FN2O3/c1-13-9-14(2)17-11-15(20(26)23-19(17)10-13)12-24(7-8-25)21(27)16-5-3-4-6-18(16)22/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.408 g/mol  logS: -4.77105  SlogP: 3.59744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243048  Sterimol/B1: 4.70319  Sterimol/B2: 5.08314  Sterimol/B3: 5.09988
  Sterimol/B4: 6.69145  Sterimol/L: 15.1456 
 
 Surface and Volume Properties
  Accessible surface: 591.053  Positive charged surface: 371.212  Negative charged surface: 216.721  Volume: 346.875
  Hydrophobic surface: 451.402  Hydrophilic surface: 139.651
 
 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.