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PUBCHEM-ZINC05999162

MMsINC code: MMs03483236

Type: Neutral
Formula: C20H26N4O4
SMILES:   O(CCCCOc1ccc(cc1OC)C(N)=N)c1ccc(cc1OC)C(N)=N
InChI:   InChI=1/C20H26N4O4/c1-25-17-11-13(19(21)22)5-7-15(17)27-9-3-4-10-28-16-8-6-14(20(23)24)12-18(16)26-2/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,21,22)(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -4.69004  SlogP: 2.50994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494247  Sterimol/B1: 2.37866  Sterimol/B2: 2.38047  Sterimol/B3: 2.52833
  Sterimol/B4: 9.21336  Sterimol/L: 22.2457 
 
 Surface and Volume Properties
  Accessible surface: 723.273  Positive charged surface: 529.385  Negative charged surface: 193.888  Volume: 372.875
  Hydrophobic surface: 468.693  Hydrophilic surface: 254.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03483237
PUBCHEM-ZINC05999162