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IBS-ZINC06628597

 MMsINC code: MMs01958823
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCc2ccccc2C)cc1O)c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O4/c1-16-6-4-5-7-18(16)15-30-21-12-13-22(23(28)14-21)24-25(17(2)26-27-24)31-20-10-8-19(29-3)9-11-20/h4-14,28H,15H2,1-3H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.29283  SlogP: 6.04544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926457  Sterimol/B1: 2.74761  Sterimol/B2: 4.93383  Sterimol/B3: 5.77938
  Sterimol/B4: 7.73691  Sterimol/L: 18.2927 
 
 Surface and Volume Properties
  Accessible surface: 712.2  Positive charged surface: 457.694  Negative charged surface: 254.507  Volume: 404.125
  Hydrophobic surface: 601.253  Hydrophilic surface: 110.947
 
 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.