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PUBCHEM-ZINC00626609

 MMsINC code: MMs02715297
Type: Tautomer
Formula: C20H28N2O4
SMILES:   OC1=C(C(=O)C)C(N(CCN(C(C)C)C(C)C)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C20H28N2O4/c1-12(2)21(13(3)4)10-11-22-18(15-6-8-16(24)9-7-15)17(14(5)23)19(25)20(22)26/h6-9,12-13,18,24-25H,10-11H2,1-5H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.94684  SlogP: 2.8909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21435  Sterimol/B1: 2.66947  Sterimol/B2: 5.00001  Sterimol/B3: 6.05539
  Sterimol/B4: 6.52201  Sterimol/L: 14.2806 
 
 Surface and Volume Properties
  Accessible surface: 574.42  Positive charged surface: 376.664  Negative charged surface: 197.756  Volume: 353.625
  Hydrophobic surface: 344.206  Hydrophilic surface: 230.214
 
 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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Parent related molecule:


MMs02715295
PUBCHEM-ZINC00626609