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CHEMBRIDGE-ZINC04838800

 MMsINC code: MMs00796963
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(N(CC)C1CCCCC1)N(CC)CC
InChI:   InChI=1/C13H26N2O/c1-4-14(5-2)13(16)15(6-3)12-10-8-7-9-11-12/h12H,4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -1.84512  SlogP: 3.1028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405615  Sterimol/B1: 2.2863  Sterimol/B2: 3.63225  Sterimol/B3: 6.28706
  Sterimol/B4: 6.98705  Sterimol/L: 10.4776 
 
 Surface and Volume Properties
  Accessible surface: 444.593  Positive charged surface: 331.199  Negative charged surface: 113.394  Volume: 249.875
  Hydrophobic surface: 358.15  Hydrophilic surface: 86.443
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.