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PUBCHEM-ZINC06120077

 MMsINC code: MMs03548578
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(N(C(CC)C)C(CC)C)C1CCCC1
InChI:   InChI=1/C14H27NO/c1-5-11(3)15(12(4)6-2)14(16)13-9-7-8-10-13/h11-13H,5-10H2,1-4H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -2.7088  SlogP: 3.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201805  Sterimol/B1: 2.42067  Sterimol/B2: 2.64281  Sterimol/B3: 5.02706
  Sterimol/B4: 7.25099  Sterimol/L: 11.558 
 
 Surface and Volume Properties
  Accessible surface: 442.335  Positive charged surface: 322.773  Negative charged surface: 119.563  Volume: 252.625
  Hydrophobic surface: 361.682  Hydrophilic surface: 80.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.