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IBS-ZINC05451425

 MMsINC code: MMs01948176
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCc2ccccc2)cc1O)c1ccccc1OCC
InChI:   InChI=1/C25H24N2O4/c1-3-29-22-11-7-8-12-23(22)31-25-17(2)26-27-24(25)20-14-13-19(15-21(20)28)30-16-18-9-5-4-6-10-18/h4-15,28H,3,16H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=133.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.14612  SlogP: 6.12712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117082  Sterimol/B1: 2.09216  Sterimol/B2: 2.57095  Sterimol/B3: 7.43798
  Sterimol/B4: 10.7409  Sterimol/L: 18.4155 
 
 Surface and Volume Properties
  Accessible surface: 723.426  Positive charged surface: 452.135  Negative charged surface: 271.29  Volume: 404.5
  Hydrophobic surface: 589.061  Hydrophilic surface: 134.365
 
 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.