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PUBCHEM-ZINC05160216

 MMsINC code: MMs03215937
Type: Ionized
Formula: C8H21N3O+2
SMILES:   O=C(NCCC[NH2+]CCC[NH3+])C
InChI:   InChI=1/C8H19N3O/c1-8(12)11-7-3-6-10-5-2-4-9/h10H,2-7,9H2,1H3,(H,11,12)/p+2

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Potential Energy
Epot(MMFF94)=10.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.276 g/mol  logS: 0.41647  SlogP: -2.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245956  Sterimol/B1: 2.11581  Sterimol/B2: 2.37993  Sterimol/B3: 2.38552
  Sterimol/B4: 3.95865  Sterimol/L: 16.8712 
 
 Surface and Volume Properties
  Accessible surface: 452.852  Positive charged surface: 386.642  Negative charged surface: 66.2098  Volume: 199.25
  Hydrophobic surface: 275.116  Hydrophilic surface: 177.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03215936
PUBCHEM-ZINC05160216