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ACROSORGANICS-ZINC01672634

MMsINC code: MMs00010540

Type: Tautomer
Formula: C5H14N+
SMILES:   [NH2+](CCCC)C
InChI:   InChI=1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.307839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.37729  SlogP: -0.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805088  Sterimol/B1: 2.28524  Sterimol/B2: 2.38755  Sterimol/B3: 2.38822
  Sterimol/B4: 2.91696  Sterimol/L: 10.8777 
 
 Surface and Volume Properties
  Accessible surface: 304.126  Positive charged surface: 274.43  Negative charged surface: 29.6968  Volume: 118.625
  Hydrophobic surface: 220.734  Hydrophilic surface: 83.392
 
 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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MMs00010539
ACROSORGANICS-ZINC01672634