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ACROSORGANICS-ZINC02566231

 MMsINC code: MMs00014428
Type: Tautomer
Formula: C10H16N+
SMILES:   [NH3+]CCCCc1ccccc1
InChI:   InChI=1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -1.80387  SlogP: 1.25117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677427  Sterimol/B1: 2.34879  Sterimol/B2: 3.63976  Sterimol/B3: 3.64707
  Sterimol/B4: 3.67444  Sterimol/L: 13.3433 
 
 Surface and Volume Properties
  Accessible surface: 396.747  Positive charged surface: 296.926  Negative charged surface: 99.821  Volume: 177.875
  Hydrophobic surface: 313.294  Hydrophilic surface: 83.453
 
 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:


MMs00014427
ACROSORGANICS-ZINC02566231