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PUBCHEM-ZINC05479399

 MMsINC code: MMs03281101
Type: Tautomer
Formula: C18H24N2O5
SMILES:   o1nc(C)c(C2C(C(OCC)=O)C(=NC(=C)C2C(OCC)=O)C)c1C
InChI:   InChI=1/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14-16H,3,7-8H2,1-2,4-6H3/t14-,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.69542  SlogP: 2.72184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154323  Sterimol/B1: 2.37633  Sterimol/B2: 3.36248  Sterimol/B3: 4.92256
  Sterimol/B4: 8.46881  Sterimol/L: 15.3808 
 
 Surface and Volume Properties
  Accessible surface: 569.077  Positive charged surface: 371.049  Negative charged surface: 198.028  Volume: 323.25
  Hydrophobic surface: 418.587  Hydrophilic surface: 150.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03281099
PUBCHEM-ZINC05479399