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PUBCHEM-ZINC05930100

 MMsINC code: MMs03448904
Type: Neutral
Formula: C19H22FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C19H22FN3O3/c1-10-7-22(8-11(2)21-10)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)12-3-4-12/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H,25,26)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.401 g/mol  logS: -3.38901  SlogP: 2.1459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.095643  Sterimol/B1: 2.49347  Sterimol/B2: 3.95731  Sterimol/B3: 5.83118
  Sterimol/B4: 6.64752  Sterimol/L: 15.8139 
 
 Surface and Volume Properties
  Accessible surface: 592.984  Positive charged surface: 381.638  Negative charged surface: 211.346  Volume: 330.125
  Hydrophobic surface: 352.856  Hydrophilic surface: 240.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.