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PUBCHEM-ZINC06495247

 MMsINC code: MMs03767855
Type: Neutral
Formula: C9H20N2
SMILES:   NC1C(CC(CC1N)C)(C)C
InChI:   InChI=1/C9H20N2/c1-6-4-7(10)8(11)9(2,3)5-6/h6-8H,4-5,10-11H2,1-3H3/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.84794  SlogP: 1.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327268  Sterimol/B1: 3.26696  Sterimol/B2: 3.58897  Sterimol/B3: 3.68078
  Sterimol/B4: 4.59591  Sterimol/L: 9.69065 
 
 Surface and Volume Properties
  Accessible surface: 352.186  Positive charged surface: 284.13  Negative charged surface: 68.0559  Volume: 177.5
  Hydrophobic surface: 217.244  Hydrophilic surface: 134.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03767856
PUBCHEM-ZINC06495247