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PUBCHEM-ZINC03599189

 MMsINC code: MMs03018604
Type: Ionized
Formula: C8H20N+
SMILES:   [NH3+]CC(CCC)CCC
InChI:   InChI=1/C8H19N/c1-3-5-8(7-9)6-4-2/h8H,3-7,9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -2.04914  SlogP: 1.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105226  Sterimol/B1: 2.46531  Sterimol/B2: 2.84377  Sterimol/B3: 2.90477
  Sterimol/B4: 6.71891  Sterimol/L: 11.4111 
 
 Surface and Volume Properties
  Accessible surface: 376.834  Positive charged surface: 321.602  Negative charged surface: 55.2317  Volume: 169.125
  Hydrophobic surface: 262.024  Hydrophilic surface: 114.81
 
 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:


MMs03018603
PUBCHEM-ZINC03599189