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PUBCHEM-ZINC05690215

 MMsINC code: MMs03349979
Type: Tautomer
Formula: C20H26N2O4
SMILES:   OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1/C(/Nc1ccc(N)cc1)=C\CC
InChI:   InChI=1/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h6-10,17,22-23H,5,11,21H2,1-4H3/b14-6+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.94463  SlogP: 3.5749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.299216  Sterimol/B1: 2.32293  Sterimol/B2: 4.05534  Sterimol/B3: 5.60406
  Sterimol/B4: 9.14029  Sterimol/L: 13.7259 
 
 Surface and Volume Properties
  Accessible surface: 607.675  Positive charged surface: 429.155  Negative charged surface: 178.521  Volume: 346.125
  Hydrophobic surface: 415.237  Hydrophilic surface: 192.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03349978
PUBCHEM-ZINC05690215