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ASINEX-ZINC04231215

 MMsINC code: MMs00320740
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(NC(=O)N(CC2=Cc3cc(C)c(cc3NC2=O)C)CCCO)cc1
InChI:   InChI=1/C22H24FN3O3/c1-14-10-16-12-17(21(28)25-20(16)11-15(14)2)13-26(8-3-9-27)22(29)24-19-6-4-18(23)5-7-19/h4-7,10-12,27H,3,8-9,13H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -5.19849  SlogP: 3.69454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826527  Sterimol/B1: 3.59516  Sterimol/B2: 4.40044  Sterimol/B3: 5.25089
  Sterimol/B4: 8.24445  Sterimol/L: 16.0161 
 
 Surface and Volume Properties
  Accessible surface: 682.799  Positive charged surface: 425.364  Negative charged surface: 257.434  Volume: 376.375
  Hydrophobic surface: 545.731  Hydrophilic surface: 137.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.