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CHEMBRIDGE-ZINC01171781

 MMsINC code: MMs00679358
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(CC)c1cc(ccc1O)-c1[nH]c(c(n1)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O4/c1-4-31-22-15-18(9-14-21(22)28)25-26-23(16-5-10-19(29-2)11-6-16)24(27-25)17-7-12-20(30-3)13-8-17/h5-15,28H,4H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.58152  SlogP: 5.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292483  Sterimol/B1: 2.8278  Sterimol/B2: 3.61926  Sterimol/B3: 6.60259
  Sterimol/B4: 7.8311  Sterimol/L: 18.4564 
 
 Surface and Volume Properties
  Accessible surface: 736.312  Positive charged surface: 518.158  Negative charged surface: 218.154  Volume: 404.625
  Hydrophobic surface: 619.239  Hydrophilic surface: 117.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.