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ACROSORGANICS-ZINC01681221

 MMsINC code: MMs00010789
Type: Tautomer
Formula: C6H14N+
SMILES:   [NH2+]1C(CCC1C)C
InChI:   InChI=1/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.86002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.53989  SlogP: 0.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17549  Sterimol/B1: 2.49805  Sterimol/B2: 2.9651  Sterimol/B3: 3.11523
  Sterimol/B4: 4.19015  Sterimol/L: 9.52753 
 
 Surface and Volume Properties
  Accessible surface: 300.557  Positive charged surface: 246.07  Negative charged surface: 54.4873  Volume: 121.375
  Hydrophobic surface: 231.572  Hydrophilic surface: 68.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00010788
ACROSORGANICS-ZINC01681221