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PUBCHEM-ZINC05511654

 MMsINC code: MMs03292287
Type: Tautomer
Formula: C16H21N3O5
SMILES:   O(C(=O)c1ccc(cc1)\C=N\N/C(/O)=C/C(=O)NCCCOC)C
InChI:   InChI=1/C16H21N3O5/c1-23-9-3-8-17-14(20)10-15(21)19-18-11-12-4-6-13(7-5-12)16(22)24-2/h4-7,10-11,19,21H,3,8-9H2,1-2H3,(H,17,20)/b15-10-,18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.36 g/mol  logS: -2.31762  SlogP: 0.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658455  Sterimol/B1: 2.37515  Sterimol/B2: 2.37578  Sterimol/B3: 3.65183
  Sterimol/B4: 9.57231  Sterimol/L: 19.2963 
 
 Surface and Volume Properties
  Accessible surface: 660.024  Positive charged surface: 494.446  Negative charged surface: 165.578  Volume: 321.75
  Hydrophobic surface: 476.203  Hydrophilic surface: 183.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03292285
PUBCHEM-ZINC05511654