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PUBCHEM-ZINC05890043

 MMsINC code: MMs03431237
Type: Neutral
Formula: C16H19N3O4
SMILES:   O=C1N=C(NC(=C1)C)Nc1ccccc1C(OCCOCC)=O
InChI:   InChI=1/C16H19N3O4/c1-3-22-8-9-23-15(21)12-6-4-5-7-13(12)18-16-17-11(2)10-14(20)19-16/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -3.48942  SlogP: 1.6814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597898  Sterimol/B1: 2.2817  Sterimol/B2: 4.56352  Sterimol/B3: 5.01113
  Sterimol/B4: 6.19679  Sterimol/L: 17.6949 
 
 Surface and Volume Properties
  Accessible surface: 602.049  Positive charged surface: 401.602  Negative charged surface: 200.448  Volume: 300.75
  Hydrophobic surface: 450.992  Hydrophilic surface: 151.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.