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PUBCHEM-ZINC06041099

 MMsINC code: MMs03508779
Type: Neutral
Formula: C27H50N2O2
SMILES:   O=C(NC1CCC(CC1)CC1CCC(NC(=O)CCCCCC)CC1)CCCCCC
InChI:   InChI=1/C27H50N2O2/c1-3-5-7-9-11-26(30)28-24-17-13-22(14-18-24)21-23-15-19-25(20-16-23)29-27(31)12-10-8-6-4-2/h22-25H,3-21H2,1-2H3,(H,28,30)(H,29,31)/t22-,23-,24-,25+

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Potential Energy
Epot(MMFF94)=28.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.709 g/mol  logS: -7.68232  SlogP: 6.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296998  Sterimol/B1: 2.69759  Sterimol/B2: 4.74919  Sterimol/B3: 5.66867
  Sterimol/B4: 6.44194  Sterimol/L: 29.4541 
 
 Surface and Volume Properties
  Accessible surface: 882.632  Positive charged surface: 701.578  Negative charged surface: 181.054  Volume: 487.625
  Hydrophobic surface: 763.154  Hydrophilic surface: 119.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.