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PUBCHEM-ZINC00376044

 MMsINC code: MMs02667151
Type: Neutral
Formula: C14H26N2O
SMILES:   O=C(NC1CCCCC1)NC1CCCCCC1
InChI:   InChI=1/C14H26N2O/c17-14(16-13-10-6-3-7-11-13)15-12-8-4-1-2-5-9-12/h12-13H,1-11H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.83564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -3.06183  SlogP: 3.3411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843421  Sterimol/B1: 2.79349  Sterimol/B2: 3.19908  Sterimol/B3: 4.51352
  Sterimol/B4: 5.07803  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 497.209  Positive charged surface: 396.515  Negative charged surface: 100.694  Volume: 259
  Hydrophobic surface: 442.03  Hydrophilic surface: 55.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.