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PUBCHEM-ZINC02557090

 MMsINC code: MMs02900622
Type: Ionized
Formula: C9H24N2+2
SMILES:   [NH3+]CC(CC(CC[NH3+])C)(C)C
InChI:   InChI=1/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3/p+2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.65032  SlogP: -0.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158304  Sterimol/B1: 2.12133  Sterimol/B2: 3.04821  Sterimol/B3: 4.32815
  Sterimol/B4: 5.34424  Sterimol/L: 12.143 
 
 Surface and Volume Properties
  Accessible surface: 403.971  Positive charged surface: 355.907  Negative charged surface: 48.0643  Volume: 197.75
  Hydrophobic surface: 215.986  Hydrophilic surface: 187.985
 
 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:


MMs02900621
PUBCHEM-ZINC02557090