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PUBCHEM-ZINC03872230

 MMsINC code: MMs03081089
Type: Neutral
Formula: C8H22N4
SMILES:   N(CC(N)C)CCNCC(N)C
InChI:   InChI=1/C8H22N4/c1-7(9)5-11-3-4-12-6-8(2)10/h7-8,11-12H,3-6,9-10H2,1-2H3/t7-,8+

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Potential Energy
Epot(MMFF94)=22.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: 0.83844  SlogP: -1.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030068  Sterimol/B1: 2.84908  Sterimol/B2: 2.93493  Sterimol/B3: 3.00637
  Sterimol/B4: 4.14367  Sterimol/L: 15.799 
 
 Surface and Volume Properties
  Accessible surface: 449.147  Positive charged surface: 377.294  Negative charged surface: 71.8531  Volume: 203.75
  Hydrophobic surface: 275.751  Hydrophilic surface: 173.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03081090
PUBCHEM-ZINC03872230