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ASINEX-ZINC01951263

 MMsINC code: MMs00260166
Type: Neutral
Formula: C20H23N3O5
SMILES:   Oc1cc(O)c(cc1CCCCCC)\C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H23N3O5/c1-2-3-4-5-6-15-11-16(19(25)12-18(15)24)13-21-22-20(26)14-7-9-17(10-8-14)23(27)28/h7-13,24-25H,2-6H2,1H3,(H,22,26)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -6.34105  SlogP: 3.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207179  Sterimol/B1: 2.17488  Sterimol/B2: 2.87731  Sterimol/B3: 4.67033
  Sterimol/B4: 7.84467  Sterimol/L: 23.5304 
 
 Surface and Volume Properties
  Accessible surface: 700.792  Positive charged surface: 416.151  Negative charged surface: 284.641  Volume: 362.75
  Hydrophobic surface: 449.93  Hydrophilic surface: 250.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.