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PUBCHEM-ZINC06308608

 MMsINC code: MMs03669297
Type: Tautomer
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CCO)/CCCC1=O
InChI:   InChI=1/C20H26N2O5/c1-20(2)10-16(26)19-13(22-27-17(19)11-20)6-7-15(25)18-12(21-8-9-23)4-3-5-14(18)24/h18,23H,3-11H2,1-2H3/b21-12+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.61414  SlogP: 2.13384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568881  Sterimol/B1: 3.4339  Sterimol/B2: 3.91223  Sterimol/B3: 4.42005
  Sterimol/B4: 5.36447  Sterimol/L: 18.6773 
 
 Surface and Volume Properties
  Accessible surface: 638.825  Positive charged surface: 422.819  Negative charged surface: 216.006  Volume: 354.125
  Hydrophobic surface: 437.079  Hydrophilic surface: 201.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03669296
PUBCHEM-ZINC06308608