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PUBCHEM-ZINC06117381

 MMsINC code: MMs03546401
Type: Ionized
Formula: C12H16N+
SMILES:   [NH2+]1C2C(CCC1)Cc1c2cccc1
InChI:   InChI=1/C12H15N/c1-2-6-11-9(4-1)8-10-5-3-7-13-12(10)11/h1-2,4,6,10,12-13H,3,5,7-8H2/p+1/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -1.91357  SlogP: 1.35267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738578  Sterimol/B1: 2.75584  Sterimol/B2: 3.14489  Sterimol/B3: 4.09372
  Sterimol/B4: 4.11133  Sterimol/L: 11.9491 
 
 Surface and Volume Properties
  Accessible surface: 382.804  Positive charged surface: 286.689  Negative charged surface: 96.1145  Volume: 191.25
  Hydrophobic surface: 344.877  Hydrophilic surface: 37.927
 
 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:


MMs03546400
PUBCHEM-ZINC06117381