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ACROSORGANICS-ZINC02034401

 MMsINC code: MMs00012518
Type: Neutral
Formula: C5H14N+
SMILES:   [NH+](CC)(CC)C
InChI:   InChI=1/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.74158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.11846  SlogP: -0.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17914  Sterimol/B1: 2.55886  Sterimol/B2: 2.97335  Sterimol/B3: 3.35272
  Sterimol/B4: 3.73313  Sterimol/L: 9.63012 
 
 Surface and Volume Properties
  Accessible surface: 289.857  Positive charged surface: 248.328  Negative charged surface: 41.5287  Volume: 120.25
  Hydrophobic surface: 208.198  Hydrophilic surface: 81.659
 
 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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Ions/Tautomers related molecules


MMs00012519
ACROSORGANICS-ZINC02034401