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ASINEX-ZINC00112259

 MMsINC code: MMs00076786
Type: Ionized
Formula: C14H28N3O3+
SMILES:   O=C1N(CC(O)C[NH+](C(C)C)C(C)C)C(=O)NC1(C)C
InChI:   InChI=1/C14H27N3O3/c1-9(2)16(10(3)4)7-11(18)8-17-12(19)14(5,6)15-13(17)20/h9-11,18H,7-8H2,1-6H3,(H,15,20)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=16.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -1.66871  SlogP: -0.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130282  Sterimol/B1: 2.25461  Sterimol/B2: 2.3104  Sterimol/B3: 6.36011
  Sterimol/B4: 6.52885  Sterimol/L: 14.606 
 
 Surface and Volume Properties
  Accessible surface: 544.145  Positive charged surface: 389.059  Negative charged surface: 155.086  Volume: 297.375
  Hydrophobic surface: 339.622  Hydrophilic surface: 204.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00076785
ASINEX-ZINC00112259