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CHEMBRIDGE-ZINC01171774

 MMsINC code: MMs00679355
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(C)c1ccc(cc1O)-c1[nH]c(c(n1)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H22N2O4/c1-28-18-9-4-15(5-10-18)22-23(16-6-11-19(29-2)12-7-16)26-24(25-22)17-8-13-21(30-3)20(27)14-17/h4-14,27H,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -7.25431  SlogP: 5.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286511  Sterimol/B1: 2.21967  Sterimol/B2: 2.5098  Sterimol/B3: 3.88903
  Sterimol/B4: 9.75295  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 696.464  Positive charged surface: 500.458  Negative charged surface: 196.006  Volume: 386.5
  Hydrophobic surface: 598.408  Hydrophilic surface: 98.056
 
 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.