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NCID-ZINC01689784

 MMsINC code: MMs02322207
Type: Tautomer
Formula: C14H28N2
SMILES:   N(CCCC#CCN(CC)CC)(CC)CC
InChI:   InChI=1/C14H28N2/c1-5-15(6-2)13-11-9-10-12-14-16(7-3)8-4/h5-9,11,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.70709  SlogP: 2.45361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978346  Sterimol/B1: 2.76691  Sterimol/B2: 3.44701  Sterimol/B3: 4.96114
  Sterimol/B4: 6.45734  Sterimol/L: 15.3983 
 
 Surface and Volume Properties
  Accessible surface: 559.85  Positive charged surface: 437.701  Negative charged surface: 122.149  Volume: 276
  Hydrophobic surface: 434.319  Hydrophilic surface: 125.531
 
 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:


MMs02322206
NCID-ZINC01689784