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PUBCHEM-ZINC05759250

 MMsINC code: MMs03373231
Type: Ionized
Formula: C9H20N+
SMILES:   [NH+]1(CCCCC1)CC(C)C
InChI:   InChI=1/C9H19N/c1-9(2)8-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.98107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -0.94894  SlogP: 0.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171197  Sterimol/B1: 2.68602  Sterimol/B2: 3.3683  Sterimol/B3: 3.97753
  Sterimol/B4: 4.07982  Sterimol/L: 11.3915 
 
 Surface and Volume Properties
  Accessible surface: 373.223  Positive charged surface: 312.217  Negative charged surface: 61.0062  Volume: 177.375
  Hydrophobic surface: 318.702  Hydrophilic surface: 54.521
 
 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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Parent related molecule:


MMs03373230
PUBCHEM-ZINC05759250