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PUBCHEM-ZINC05885141

 MMsINC code: MMs03428508
Type: Neutral
Formula: C24H20N4O3
SMILES:   O1c2c(cccc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H20N4O3/c1-29-21-12-11-15(13-23(21)30-2)22-14-19(16-7-3-6-10-20(16)31-22)27-28-24-25-17-8-4-5-9-18(17)26-24/h3-14H,1-2H3,(H2,25,26,28)/b27-19+

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Potential Energy
Epot(MMFF94)=132.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -7.28661  SlogP: 4.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724272  Sterimol/B1: 2.14344  Sterimol/B2: 2.4556  Sterimol/B3: 3.35745
  Sterimol/B4: 12.4254  Sterimol/L: 19.8904 
 
 Surface and Volume Properties
  Accessible surface: 726.051  Positive charged surface: 470.61  Negative charged surface: 255.441  Volume: 389.625
  Hydrophobic surface: 619.761  Hydrophilic surface: 106.29
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.