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ACROSORGANICS-ZINC01587811

 MMsINC code: MMs00009627
Type: Neutral
Formula: C5H14N2
SMILES:   N(CCCN)(C)C
InChI:   InChI=1/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.13905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.61844  SlogP: -0.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958793  Sterimol/B1: 2.11527  Sterimol/B2: 2.75297  Sterimol/B3: 2.99214
  Sterimol/B4: 4.65701  Sterimol/L: 10.5581 
 
 Surface and Volume Properties
  Accessible surface: 307.582  Positive charged surface: 288.627  Negative charged surface: 18.9551  Volume: 125.375
  Hydrophobic surface: 239.183  Hydrophilic surface: 68.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00009628
ACROSORGANICS-ZINC01587811