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PUBCHEM-ZINC06036584

 MMsINC code: MMs03506472
Type: Ionized
Formula: C6H18N2O+2
SMILES:   OCCC[NH2+]CC([NH3+])C
InChI:   InChI=1/C6H16N2O/c1-6(7)5-8-3-2-4-9/h6,8-9H,2-5,7H2,1H3/p+2/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.223 g/mol  logS: 0.6735  SlogP: -2.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661798  Sterimol/B1: 2.44179  Sterimol/B2: 2.7621  Sterimol/B3: 3.03606
  Sterimol/B4: 4.29278  Sterimol/L: 12.7396 
 
 Surface and Volume Properties
  Accessible surface: 368.681  Positive charged surface: 321.645  Negative charged surface: 47.0363  Volume: 155.75
  Hydrophobic surface: 208.83  Hydrophilic surface: 159.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03506471
PUBCHEM-ZINC06036584