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PUBCHEM-ZINC05823176

 MMsINC code: MMs03401462
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH2+](Cc1cccnc1)C(CC)C
InChI:   InChI=1/C10H16N2/c1-3-9(2)12-8-10-5-4-6-11-7-10/h4-7,9,12H,3,8H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.69904  SlogP: 1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924651  Sterimol/B1: 2.07231  Sterimol/B2: 2.80343  Sterimol/B3: 3.53369
  Sterimol/B4: 6.01069  Sterimol/L: 12.2798 
 
 Surface and Volume Properties
  Accessible surface: 406.933  Positive charged surface: 309.811  Negative charged surface: 97.1218  Volume: 191.75
  Hydrophobic surface: 335.077  Hydrophilic surface: 71.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03401461
PUBCHEM-ZINC05823176