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NCID-ZINC01635521

 MMsINC code: MMs02279250
Type: Tautomer
Formula: C15H30N2
SMILES:   N(CCCCC#CCN(CC)CC)(CC)CC
InChI:   InChI=1/C15H30N2/c1-5-16(6-2)14-12-10-9-11-13-15-17(7-3)8-4/h5-10,12,14-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -2.22231  SlogP: 2.84371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354472  Sterimol/B1: 2.35813  Sterimol/B2: 2.5929  Sterimol/B3: 4.03269
  Sterimol/B4: 6.6605  Sterimol/L: 17.7957 
 
 Surface and Volume Properties
  Accessible surface: 587.636  Positive charged surface: 459.037  Negative charged surface: 128.599  Volume: 291.875
  Hydrophobic surface: 458.703  Hydrophilic surface: 128.933
 
 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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Parent related molecule:


MMs02279249
NCID-ZINC01635521