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PUBCHEM-ZINC05559858

 MMsINC code: MMs03307021
Type: Ionized
Formula: C10H22N+
SMILES:   [NH3+]C1CCCCC1C(C)(C)C
InChI:   InChI=1/C10H21N/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9H,4-7,11H2,1-3H3/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -2.47608  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282379  Sterimol/B1: 2.43428  Sterimol/B2: 2.79376  Sterimol/B3: 4.06694
  Sterimol/B4: 5.19673  Sterimol/L: 10.3086 
 
 Surface and Volume Properties
  Accessible surface: 364.78  Positive charged surface: 296.356  Negative charged surface: 68.4243  Volume: 191.375
  Hydrophobic surface: 279.706  Hydrophilic surface: 85.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03307020
PUBCHEM-ZINC05559858