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PUBCHEM-ZINC06186942

 MMsINC code: MMs03588055
Type: Neutral
Formula: C14H20N3O2+
SMILES:   OC=1CC(CC(=O)C=1\C=N\CCc1[nH+]c[nH]c1)(C)C
InChI:   InChI=1/C14H19N3O2/c1-14(2)5-12(18)11(13(19)6-14)8-15-4-3-10-7-16-9-17-10/h7-9,18H,3-6H2,1-2H3,(H,16,17)/p+1/b15-8+

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Potential Energy
Epot(MMFF94)=47.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.94571  SlogP: 1.64327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554457  Sterimol/B1: 2.06487  Sterimol/B2: 3.86998  Sterimol/B3: 4.32641
  Sterimol/B4: 4.85461  Sterimol/L: 16.806 
 
 Surface and Volume Properties
  Accessible surface: 524.85  Positive charged surface: 422.07  Negative charged surface: 102.78  Volume: 266.5
  Hydrophobic surface: 297.101  Hydrophilic surface: 227.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.