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NCID-ZINC01717647

 MMsINC code: MMs02343053
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH+](CC1CCC[NH+](C1)C)(C)C
InChI:   InChI=1/C9H20N2/c1-10(2)7-9-5-4-6-11(3)8-9/h9H,4-8H2,1-3H3/p+2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: 0.03375  SlogP: -1.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153984  Sterimol/B1: 2.31938  Sterimol/B2: 3.31261  Sterimol/B3: 3.59824
  Sterimol/B4: 6.20451  Sterimol/L: 11.192 
 
 Surface and Volume Properties
  Accessible surface: 394.488  Positive charged surface: 381.834  Negative charged surface: 12.6534  Volume: 194.625
  Hydrophobic surface: 302.456  Hydrophilic surface: 92.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02343052
NCID-ZINC01717647