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ENAMINE-ZINC04206114

 MMsINC code: MMs01533982
Type: Ionized
Formula: C6H15N2O+
SMILES:   O=C(NCCC)C([NH3+])C
InChI:   InChI=1/C6H14N2O/c1-3-4-8-6(9)5(2)7/h5H,3-4,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.20051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -0.28627  SlogP: -0.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064562  Sterimol/B1: 2.8383  Sterimol/B2: 3.05873  Sterimol/B3: 3.31854
  Sterimol/B4: 3.65925  Sterimol/L: 11.8967 
 
 Surface and Volume Properties
  Accessible surface: 355.701  Positive charged surface: 282.877  Negative charged surface: 72.8242  Volume: 146.625
  Hydrophobic surface: 206.598  Hydrophilic surface: 149.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01533981
ENAMINE-ZINC04206114