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SIAL-ZINC03070162

 MMsINC code: MMs03914843
Type: Ionized
Formula: C8H24N4+2
SMILES:   [NH2+](C(CC[NH2+]CCN)C)CCN
InChI:   InChI=1/C8H22N4/c1-8(12-7-4-10)2-5-11-6-3-9/h8,11-12H,2-7,9-10H2,1H3/p+2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.308 g/mol  logS: 1.01266  SlogP: -3.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470564  Sterimol/B1: 2.32663  Sterimol/B2: 2.82133  Sterimol/B3: 2.89905
  Sterimol/B4: 6.8845  Sterimol/L: 14.9612 
 
 Surface and Volume Properties
  Accessible surface: 461.519  Positive charged surface: 409.345  Negative charged surface: 52.1733  Volume: 210.125
  Hydrophobic surface: 252.326  Hydrophilic surface: 209.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03914842
SIAL-ZINC03070162