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PUBCHEM-ZINC00781081

 MMsINC code: MMs02738082
Type: Neutral
Formula: C26H26N2O4
SMILES:   O(CC(O)Cn1c2c(nc1CC)cccc2)c1cc(OC)ccc1C(=O)c1ccccc1
InChI:   InChI=1/C26H26N2O4/c1-3-25-27-22-11-7-8-12-23(22)28(25)16-19(29)17-32-24-15-20(31-2)13-14-21(24)26(30)18-9-5-4-6-10-18/h4-15,19,29H,3,16-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -5.65802  SlogP: 4.54457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152668  Sterimol/B1: 2.7446  Sterimol/B2: 5.13557  Sterimol/B3: 7.06638
  Sterimol/B4: 8.16528  Sterimol/L: 17.126 
 
 Surface and Volume Properties
  Accessible surface: 723.339  Positive charged surface: 461.197  Negative charged surface: 262.142  Volume: 423
  Hydrophobic surface: 611.48  Hydrophilic surface: 111.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.