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ACROSORGANICS-ZINC02026692

 MMsINC code: MMs00012434
Type: Ionized
Formula: C6H18N2O+2
SMILES:   O(CC[NH2+]C)CC[NH2+]C
InChI:   InChI=1/C6H16N2O/c1-7-3-5-9-6-4-8-2/h7-8H,3-6H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.223 g/mol  logS: 0.78172  SlogP: -2.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980129  Sterimol/B1: 2.15875  Sterimol/B2: 2.82377  Sterimol/B3: 3.24335
  Sterimol/B4: 4.95671  Sterimol/L: 12.1158 
 
 Surface and Volume Properties
  Accessible surface: 382.408  Positive charged surface: 382.408  Negative charged surface: 0  Volume: 159.875
  Hydrophobic surface: 261.293  Hydrophilic surface: 121.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00012433
ACROSORGANICS-ZINC02026692