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IBS-ZINC06628365

 MMsINC code: MMs01958817
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1C)-c1ccc(OCc2ccccc2)cc1O
InChI:   InChI=1/C25H24N2O4/c1-16-24(18-9-12-22(29-2)23(13-18)30-3)25(27-26-16)20-11-10-19(14-21(20)28)31-15-17-7-5-4-6-8-17/h4-14,28H,15H2,1-3H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=133.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.51296  SlogP: 5.62032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108884  Sterimol/B1: 3.89804  Sterimol/B2: 4.14639  Sterimol/B3: 5.28674
  Sterimol/B4: 8.93771  Sterimol/L: 18.3642 
 
 Surface and Volume Properties
  Accessible surface: 726.473  Positive charged surface: 497.651  Negative charged surface: 228.822  Volume: 406.5
  Hydrophobic surface: 593.501  Hydrophilic surface: 132.972
 
 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.