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PUBCHEM-ZINC06036420

 MMsINC code: MMs03506254
Type: Neutral
Formula: C8H21N3
SMILES:   N(CCC(N)C)CCCCN
InChI:   InChI=1/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.76878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.277 g/mol  logS: 0.32728  SlogP: 0.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383218  Sterimol/B1: 2.38532  Sterimol/B2: 2.78767  Sterimol/B3: 2.86502
  Sterimol/B4: 4.11709  Sterimol/L: 15.6215 
 
 Surface and Volume Properties
  Accessible surface: 431.862  Positive charged surface: 370.425  Negative charged surface: 61.4376  Volume: 188.625
  Hydrophobic surface: 272.668  Hydrophilic surface: 159.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03506255
PUBCHEM-ZINC06036420