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PUBCHEM-ZINC05643517

 MMsINC code: MMs03332950
Type: Ionized
Formula: C16H20N+
SMILES:   [NH3+]Cc1cc(ccc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C16H19N/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17/h3-4,6-11H,2,5,12,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -4.95615  SlogP: 3.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138387  Sterimol/B1: 2.25058  Sterimol/B2: 3.31526  Sterimol/B3: 5.09757
  Sterimol/B4: 7.04121  Sterimol/L: 14.7001 
 
 Surface and Volume Properties
  Accessible surface: 509.185  Positive charged surface: 362.64  Negative charged surface: 142.487  Volume: 257.875
  Hydrophobic surface: 406.553  Hydrophilic surface: 102.632
 
 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:


MMs03332949
PUBCHEM-ZINC05643517