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ALFAAESAR-ZINC02390167

MMsINC code: MMs00023155

Type: Tautomer
Formula: C6H16N+
SMILES:   [NH2+](CCCCC)C
InChI:   InChI=1/C6H15N/c1-3-4-5-6-7-2/h7H,3-6H2,1-2H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.121692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -0.89251  SlogP: 0.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615919  Sterimol/B1: 2.21144  Sterimol/B2: 2.38776  Sterimol/B3: 2.38818
  Sterimol/B4: 2.9678  Sterimol/L: 12.1954 
 
 Surface and Volume Properties
  Accessible surface: 334.634  Positive charged surface: 302.702  Negative charged surface: 31.9325  Volume: 135.5
  Hydrophobic surface: 252.302  Hydrophilic surface: 82.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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MMs00023154
ALFAAESAR-ZINC02390167