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PUBCHEM-ZINC01847760

MMsINC code: MMs02824661

Type: Ionized
Formula: C10H22N+
SMILES:   [NH+]1(CCCC1)CCCCCC
InChI:   InChI=1/C10H21N/c1-2-3-4-5-8-11-9-6-7-10-11/h2-10H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.71648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -2.09106  SlogP: 1.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053608  Sterimol/B1: 2.68628  Sterimol/B2: 2.99846  Sterimol/B3: 3.20903
  Sterimol/B4: 3.82871  Sterimol/L: 14.6756 
 
 Surface and Volume Properties
  Accessible surface: 422.203  Positive charged surface: 367.95  Negative charged surface: 54.2524  Volume: 195.5
  Hydrophobic surface: 373.386  Hydrophilic surface: 48.817
 
 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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MMs02824660
PUBCHEM-ZINC01847760