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PUBCHEM-ZINC02171744

 MMsINC code: MMs02880335
Type: Ionized
Formula: C8H18N+
SMILES:   [NH+]1(CCC(CC1)C)CC
InChI:   InChI=1/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.06062  SlogP: 0.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123768  Sterimol/B1: 2.56752  Sterimol/B2: 3.1612  Sterimol/B3: 3.54188
  Sterimol/B4: 4.27965  Sterimol/L: 11.3281 
 
 Surface and Volume Properties
  Accessible surface: 344.559  Positive charged surface: 293.736  Negative charged surface: 50.8231  Volume: 159
  Hydrophobic surface: 277.784  Hydrophilic surface: 66.775
 
 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:


MMs02880334
PUBCHEM-ZINC02171744