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ACROSORGANICS-ZINC06662210

 MMsINC code: MMs00019108
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCC(N)C)(CC)CC
InChI:   InChI=1/C8H20N2/c1-4-10(5-2)7-6-8(3)9/h8H,4-7,9H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.63794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.36319  SlogP: 1.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153293  Sterimol/B1: 2.51371  Sterimol/B2: 2.9311  Sterimol/B3: 3.89179
  Sterimol/B4: 6.23611  Sterimol/L: 11.1608 
 
 Surface and Volume Properties
  Accessible surface: 387.05  Positive charged surface: 302.419  Negative charged surface: 84.6308  Volume: 179
  Hydrophobic surface: 269.547  Hydrophilic surface: 117.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00019109
ACROSORGANICS-ZINC06662210