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PUBCHEM-ZINC05834227

 MMsINC code: MMs03407096
Type: Neutral
Formula: C19H24FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CC(NC)CC1
InChI:   InChI=1/C19H24FN3O3/c1-19(2,3)23-10-13(18(25)26)17(24)12-7-14(20)16(8-15(12)23)22-6-5-11(9-22)21-4/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,25,26)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.417 g/mol  logS: -3.36561  SlogP: 2.3935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842136  Sterimol/B1: 2.43144  Sterimol/B2: 3.56172  Sterimol/B3: 3.65449
  Sterimol/B4: 8.62199  Sterimol/L: 16.6963 
 
 Surface and Volume Properties
  Accessible surface: 584.987  Positive charged surface: 405.76  Negative charged surface: 179.227  Volume: 336.75
  Hydrophobic surface: 376.154  Hydrophilic surface: 208.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.