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PUBCHEM-ZINC05442567

 MMsINC code: MMs03270209
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C1NC(C(C)C)C(CN1)(C)C
InChI:   InChI=1/C9H18N2O/c1-6(2)7-9(3,4)5-10-8(12)11-7/h6-7H,5H2,1-4H3,(H2,10,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -1.08923  SlogP: 1.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253581  Sterimol/B1: 3.1478  Sterimol/B2: 3.32981  Sterimol/B3: 3.5695
  Sterimol/B4: 5.69076  Sterimol/L: 9.70767 
 
 Surface and Volume Properties
  Accessible surface: 357.69  Positive charged surface: 248.634  Negative charged surface: 109.056  Volume: 178.75
  Hydrophobic surface: 201.099  Hydrophilic surface: 156.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.