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ASINEX-ZINC06375904

 MMsINC code: MMs00441707
Type: Neutral
Formula: C12H23N3O
SMILES:   O=C(NC1CCCCC1)N1CCN(CC1)C
InChI:   InChI=1/C12H23N3O/c1-14-7-9-15(10-8-14)12(16)13-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=18.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.336 g/mol  logS: -1.01621  SlogP: 1.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946838  Sterimol/B1: 2.44277  Sterimol/B2: 3.31464  Sterimol/B3: 3.91802
  Sterimol/B4: 4.70266  Sterimol/L: 14.7994 
 
 Surface and Volume Properties
  Accessible surface: 469.996  Positive charged surface: 411.624  Negative charged surface: 58.3712  Volume: 237.25
  Hydrophobic surface: 434.942  Hydrophilic surface: 35.054
 
 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


MMs00441708
ASINEX-ZINC06375904