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PUBCHEM-ZINC06042775

 MMsINC code: MMs03509417
Type: Neutral
Formula: C20H38N2O2
SMILES:   O=C(N1CCN(CC1)C(=O)C(CCCC)CC)C(CCCC)CC
InChI:   InChI=1/C20H38N2O2/c1-5-9-11-17(7-3)19(23)21-13-15-22(16-14-21)20(24)18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3/t17-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.536 g/mol  logS: -4.8161  SlogP: 4.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774507  Sterimol/B1: 2.3445  Sterimol/B2: 4.03026  Sterimol/B3: 4.41213
  Sterimol/B4: 8.80809  Sterimol/L: 17.9927 
 
 Surface and Volume Properties
  Accessible surface: 666.066  Positive charged surface: 507.392  Negative charged surface: 158.673  Volume: 379.375
  Hydrophobic surface: 535.613  Hydrophilic surface: 130.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.