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PUBCHEM-ZINC06042045

MMsINC code: MMs03508934

Type: Neutral
Formula: C17H35NO
SMILES:   O=C(N(CCCCCC)CCCCCC)C(C)(C)C
InChI:   InChI=1/C17H35NO/c1-6-8-10-12-14-18(15-13-11-9-7-2)16(19)17(3,4)5/h6-15H2,1-5H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.473 g/mol  logS: -4.41907  SlogP: 5.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063044  Sterimol/B1: 2.90592  Sterimol/B2: 3.48484  Sterimol/B3: 3.95336
  Sterimol/B4: 8.16412  Sterimol/L: 17.9655 
 
 Surface and Volume Properties
  Accessible surface: 608.563  Positive charged surface: 467.702  Negative charged surface: 140.862  Volume: 322
  Hydrophobic surface: 498.033  Hydrophilic surface: 110.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.