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ACROSORGANICS-ZINC02004512

 MMsINC code: MMs00012277
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCN(CC1)c1ccc(cc1C)C
InChI:   InChI=1/C12H18N2/c1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.83807  SlogP: 0.68684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10138  Sterimol/B1: 3.29559  Sterimol/B2: 3.6208  Sterimol/B3: 3.76887
  Sterimol/B4: 4.4517  Sterimol/L: 12.6452 
 
 Surface and Volume Properties
  Accessible surface: 420.507  Positive charged surface: 328.975  Negative charged surface: 91.5328  Volume: 216.375
  Hydrophobic surface: 353.674  Hydrophilic surface: 66.833
 
 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


MMs00012278
ACROSORGANICS-ZINC02004512