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ENAMINE-ZINC04801763

MMsINC code: MMs01551850

Type: Tautomer
Formula: C5H12N+
SMILES:   [NH3+]C(C)C1CC1
InChI:   InChI=1/C5H11N/c1-4(6)5-2-3-5/h4-5H,2-3,6H2,1H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.21343  SlogP: 0.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207599  Sterimol/B1: 2.42586  Sterimol/B2: 2.90096  Sterimol/B3: 2.96497
  Sterimol/B4: 4.56751  Sterimol/L: 7.95856 
 
 Surface and Volume Properties
  Accessible surface: 280.468  Positive charged surface: 224.194  Negative charged surface: 56.274  Volume: 108.625
  Hydrophobic surface: 161.248  Hydrophilic surface: 119.22
 
 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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MMs01551849
ENAMINE-ZINC04801763