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IBS-ZINC06412523

 MMsINC code: MMs01957441
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1ccccc1-c1c(n[nH]c1C)-c1ccc(OCc2ccc(cc2)C=C)cc1O
InChI:   InChI=1/C26H24N2O3/c1-4-18-9-11-19(12-10-18)16-31-20-13-14-21(23(29)15-20)26-25(17(2)27-28-26)22-7-5-6-8-24(22)30-3/h4-15,29H,1,16H2,2-3H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=149.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -7.55927  SlogP: 6.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784378  Sterimol/B1: 4.20071  Sterimol/B2: 4.9488  Sterimol/B3: 5.68298
  Sterimol/B4: 6.53478  Sterimol/L: 20.7867 
 
 Surface and Volume Properties
  Accessible surface: 722.313  Positive charged surface: 457.168  Negative charged surface: 265.145  Volume: 407.5
  Hydrophobic surface: 574.126  Hydrophilic surface: 148.187
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.