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NCID-ZINC02032154

 MMsINC code: MMs02378585
Type: Ionized
Formula: C6H18N2O2+2
SMILES:   OCC([NH3+])CC([NH3+])CCO
InChI:   InChI=1/C6H16N2O2/c7-5(1-2-9)3-6(8)4-10/h5-6,9-10H,1-4,7-8H2/p+2/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: 1.07706  SlogP: -3.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137332  Sterimol/B1: 2.46718  Sterimol/B2: 2.92479  Sterimol/B3: 3.89036
  Sterimol/B4: 3.95888  Sterimol/L: 12.4286 
 
 Surface and Volume Properties
  Accessible surface: 366.679  Positive charged surface: 322.814  Negative charged surface: 43.8649  Volume: 162.375
  Hydrophobic surface: 159.253  Hydrophilic surface: 207.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02378584
NCID-ZINC02032154