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PUBCHEM-ZINC05479399

 MMsINC code: MMs03281102
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,7-8H2,1-6H3/t14-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.96548  SlogP: 2.86594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268246  Sterimol/B1: 2.35302  Sterimol/B2: 2.39048  Sterimol/B3: 5.26442
  Sterimol/B4: 7.4587  Sterimol/L: 12.6793 
 
 Surface and Volume Properties
  Accessible surface: 551.929  Positive charged surface: 359.275  Negative charged surface: 192.654  Volume: 320
  Hydrophobic surface: 451.004  Hydrophilic surface: 100.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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