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PUBCHEM-ZINC02547019

 MMsINC code: MMs02898898
Type: Neutral
Formula: C24H20N4O4
SMILES:   O1c2c(cc(OC)cc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1cc(OC)c(O)c
c1
InChI:   InChI=1/C24H20N4O4/c1-30-15-8-10-21-16(12-15)19(27-28-24-25-17-5-3-4-6-18(17)26-24)13-22(32-21)14-7-9-20(29)23(11-14)31-2/h3-13,29H,1-2H3,(H2,25,26,28)/b27-19+

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Potential Energy
Epot(MMFF94)=133.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -6.92466  SlogP: 4.5354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884354  Sterimol/B1: 2.27252  Sterimol/B2: 2.32518  Sterimol/B3: 3.36205
  Sterimol/B4: 13.2536  Sterimol/L: 19.9271 
 
 Surface and Volume Properties
  Accessible surface: 726.741  Positive charged surface: 478.491  Negative charged surface: 248.25  Volume: 393.875
  Hydrophobic surface: 570.257  Hydrophilic surface: 156.484
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.