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AURORAFEINCHEMIE-ZINC02379521

 MMsINC code: MMs00452784
Type: Neutral
Formula: C10H20N+
SMILES:   [NH3+]C1C2CC(CC2)C1C(C)C
InChI:   InChI=1/C10H19N/c1-6(2)9-7-3-4-8(5-7)10(9)11/h6-10H,3-5,11H2,1-2H3/p+1/t7-,8+,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.06059  SlogP: 1.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251981  Sterimol/B1: 2.44584  Sterimol/B2: 3.15127  Sterimol/B3: 3.98579
  Sterimol/B4: 5.60244  Sterimol/L: 10.1915 
 
 Surface and Volume Properties
  Accessible surface: 359.243  Positive charged surface: 291.336  Negative charged surface: 67.9076  Volume: 181.875
  Hydrophobic surface: 272.268  Hydrophilic surface: 86.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs00452785
AURORAFEINCHEMIE-ZINC02379521