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PUBCHEM-ZINC04429558

 MMsINC code: MMs03121085
Type: Tautomer
Formula: C19H24N2O4
SMILES:   O(C(=O)C=1/C(/N=C(C)C=1C)=C\c1[nH]c(C)c(C)c1C(OCC)=O)CC
InChI:   InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)12(5)20-14(16)9-15-17(19(23)25-8-2)11(4)13(6)21-15/h9,20H,7-8H2,1-6H3/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.55881  SlogP: 3.50324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140716  Sterimol/B1: 2.20362  Sterimol/B2: 3.44442  Sterimol/B3: 5.41504
  Sterimol/B4: 8.9352  Sterimol/L: 13.5767 
 
 Surface and Volume Properties
  Accessible surface: 608.292  Positive charged surface: 391.16  Negative charged surface: 217.132  Volume: 341.625
  Hydrophobic surface: 478.497  Hydrophilic surface: 129.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03121084
PUBCHEM-ZINC04429558