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PUBCHEM-ZINC05930138

 MMsINC code: MMs03448929
Type: Neutral
Formula: C19H22FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(C)(C)C(N)C1)C
InChI:   InChI=1/C19H22FN3O4/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(2,3)8-22/h4-5,9,13H,6-8,21H2,1-3H3,(H,25,26)/t9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.4 g/mol  logS: -3.23837  SlogP: 1.7513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0831732  Sterimol/B1: 2.56922  Sterimol/B2: 2.78514  Sterimol/B3: 4.89927
  Sterimol/B4: 7.75288  Sterimol/L: 16.0359 
 
 Surface and Volume Properties
  Accessible surface: 588.364  Positive charged surface: 409.72  Negative charged surface: 178.644  Volume: 336.75
  Hydrophobic surface: 344.443  Hydrophilic surface: 243.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.