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NCID-ZINC05518850

 MMsINC code: MMs02469796
Type: Neutral
Formula: C26H20N4O2
SMILES:   o1c2c(cc1-c1ccc(cc1)\C=C/c1oc3c(cc(cc3)C(N)=N)c1)cc(cc2)C(N)
=N
InChI:   InChI=1/C26H20N4O2/c27-25(28)17-6-9-22-19(11-17)13-21(31-22)8-3-15-1-4-16(5-2-15)24-14-20-12-18(26(29)30)7-10-23(20)32-24/h1-14H,(H3,27,28)(H3,29,30)/b8-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.472 g/mol  logS: -9.97668  SlogP: 5.58454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036558  Sterimol/B1: 3.19758  Sterimol/B2: 3.28149  Sterimol/B3: 3.6928
  Sterimol/B4: 10.6578  Sterimol/L: 18.2961 
 
 Surface and Volume Properties
  Accessible surface: 700.216  Positive charged surface: 415.73  Negative charged surface: 273.28  Volume: 401.625
  Hydrophobic surface: 467.105  Hydrophilic surface: 233.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02469797
NCID-ZINC05518850