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PUBCHEM-ZINC02036876

 MMsINC code: MMs02861481
Type: Ionized
Formula: C10H20N+
SMILES:   [NH2+](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/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.65359  SlogP: 1.15181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645192  Sterimol/B1: 2.70559  Sterimol/B2: 3.2029  Sterimol/B3: 4.87787
  Sterimol/B4: 5.22944  Sterimol/L: 13.0663 
 
 Surface and Volume Properties
  Accessible surface: 432.023  Positive charged surface: 300.913  Negative charged surface: 131.11  Volume: 196.5
  Hydrophobic surface: 352.445  Hydrophilic surface: 79.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02861480
PUBCHEM-ZINC02036876