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IBS-ZINC05452355

 MMsINC code: MMs01949108
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(Cc1ccccc1C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O3/c1-16-6-4-5-7-19(16)15-30-21-12-13-22(23(28)14-21)25-24(17(2)26-27-25)18-8-10-20(29-3)11-9-18/h4-14,28H,15H2,1-3H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=121.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.9365  SlogP: 5.92014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791254  Sterimol/B1: 2.46946  Sterimol/B2: 5.52017  Sterimol/B3: 5.78969
  Sterimol/B4: 7.46778  Sterimol/L: 18.6241 
 
 Surface and Volume Properties
  Accessible surface: 696.61  Positive charged surface: 449.31  Negative charged surface: 247.3  Volume: 397.75
  Hydrophobic surface: 578.83  Hydrophilic surface: 117.78
 
 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.