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CHEMBRIDGE-ZINC04177233

 MMsINC code: MMs00764720
Type: Neutral
Formula: C26H36N2O3
SMILES:   O1C(CN(CC1C)C1CCN(CC1)Cc1cc(OCc2ccccc2)c(OC)cc1)C
InChI:   InChI=1/C26H36N2O3/c1-20-16-28(17-21(2)31-20)24-11-13-27(14-12-24)18-23-9-10-25(29-3)26(15-23)30-19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,16-19H2,1-3H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -4.52116  SlogP: 4.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100301  Sterimol/B1: 2.79151  Sterimol/B2: 3.66247  Sterimol/B3: 5.62559
  Sterimol/B4: 9.41352  Sterimol/L: 18.5425 
 
 Surface and Volume Properties
  Accessible surface: 766.132  Positive charged surface: 572.74  Negative charged surface: 193.392  Volume: 442.625
  Hydrophobic surface: 689.508  Hydrophilic surface: 76.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00764721
CHEMBRIDGE-ZINC04177233