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PUBCHEM-ZINC05843454

 MMsINC code: MMs03412104
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(COC)c1N1CC(CC1)CNCC
InChI:   InChI=1/C22H28FN3O4/c1-3-24-9-13-6-7-25(10-13)20-17(12-30-2)19-15(8-18(20)23)21(27)16(22(28)29)11-26(19)14-4-5-14/h8,11,13-14,24H,3-7,9-10,12H2,1-2H3,(H,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -3.4561  SlogP: 2.8079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443369  Sterimol/B1: 3.17114  Sterimol/B2: 4.16117  Sterimol/B3: 5.24179
  Sterimol/B4: 5.2593  Sterimol/L: 19.6024 
 
 Surface and Volume Properties
  Accessible surface: 665.825  Positive charged surface: 482.613  Negative charged surface: 183.211  Volume: 389.25
  Hydrophobic surface: 448.742  Hydrophilic surface: 217.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.