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PUBCHEM-ZINC02036876

 MMsINC code: MMs02861480
Type: Neutral
Formula: C10H19N
SMILES:   N(C(CCCCC)C)CC#C
InChI:   InChI=1/C10H19N/c1-4-6-7-8-10(3)11-9-5-2/h2,10-11H,4,6-9H2,1,3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.97022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.67798  SlogP: 2.17801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067916  Sterimol/B1: 2.7036  Sterimol/B2: 3.1573  Sterimol/B3: 4.74445
  Sterimol/B4: 5.2406  Sterimol/L: 12.8263 
 
 Surface and Volume Properties
  Accessible surface: 425.616  Positive charged surface: 283.217  Negative charged surface: 142.399  Volume: 194
  Hydrophobic surface: 343.966  Hydrophilic surface: 81.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02861481
PUBCHEM-ZINC02036876