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ACROSORGANICS-ZINC04707825

 MMsINC code: MMs00018508
Type: Neutral
Formula: C11H17N2+
SMILES:   [NH2+]1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C11H16N2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.6776  SlogP: 0.37842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671427  Sterimol/B1: 3.07417  Sterimol/B2: 3.48135  Sterimol/B3: 3.65477
  Sterimol/B4: 3.74117  Sterimol/L: 12.5493 
 
 Surface and Volume Properties
  Accessible surface: 405.442  Positive charged surface: 320.958  Negative charged surface: 84.4837  Volume: 198.625
  Hydrophobic surface: 336.922  Hydrophilic surface: 68.52
 
 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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Ions/Tautomers related molecules


MMs00018509
ACROSORGANICS-ZINC04707825