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PUBCHEM-ZINC04202801

 MMsINC code: MMs03099061
Type: Ionized
Formula: C6H16N2O+2
SMILES:   O1CC[NH2+]CC1CC[NH3+]
InChI:   InChI=1/C6H14N2O/c7-2-1-6-5-8-3-4-9-6/h6,8H,1-5,7H2/p+2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.207 g/mol  logS: 0.50669  SlogP: -2.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933093  Sterimol/B1: 2.56597  Sterimol/B2: 3.27097  Sterimol/B3: 3.43676
  Sterimol/B4: 4.20993  Sterimol/L: 10.9763 
 
 Surface and Volume Properties
  Accessible surface: 340.428  Positive charged surface: 332.007  Negative charged surface: 8.42021  Volume: 145.125
  Hydrophobic surface: 198.589  Hydrophilic surface: 141.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03099060
PUBCHEM-ZINC04202801