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PUBCHEM-ZINC03617498

 MMsINC code: MMs03023513
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(N1CCN(CC1)C)C(CCC)CCC
InChI:   InChI=1/C13H26N2O/c1-4-6-12(7-5-2)13(16)15-10-8-14(3)9-11-15/h12H,4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.17563  SlogP: 1.9768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127054  Sterimol/B1: 1.97596  Sterimol/B2: 2.89365  Sterimol/B3: 4.22906
  Sterimol/B4: 7.23617  Sterimol/L: 14.5643 
 
 Surface and Volume Properties
  Accessible surface: 475.762  Positive charged surface: 391.474  Negative charged surface: 84.2878  Volume: 255.5
  Hydrophobic surface: 401.445  Hydrophilic surface: 74.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03023514
PUBCHEM-ZINC03617498