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PUBCHEM-ZINC06603602

 MMsINC code: MMs03817094
Type: Neutral
Formula: C14H24N3O3+
SMILES:   O1C(CC)(C)C(O)(N(CCC[n+]2cc[nH]c2C)C1=O)C
InChI:   InChI=1/C14H23N3O3/c1-5-13(3)14(4,19)17(12(18)20-13)9-6-8-16-10-7-15-11(16)2/h7,10,19H,5-6,8-9H2,1-4H3/p+1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -1.38184  SlogP: 1.59652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111987  Sterimol/B1: 3.47637  Sterimol/B2: 3.50856  Sterimol/B3: 4.0893
  Sterimol/B4: 4.86482  Sterimol/L: 15.3102 
 
 Surface and Volume Properties
  Accessible surface: 524.952  Positive charged surface: 399.591  Negative charged surface: 125.362  Volume: 281.25
  Hydrophobic surface: 310.223  Hydrophilic surface: 214.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.