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ASINEX-ZINC04951933

 MMsINC code: MMs00411687
Type: Ionized
Formula: C14H24N3O3+
SMILES:   O=C1N(CC(O)C[NH+](CC=C)CC=C)C(=O)NC1(C)C
InChI:   InChI=1/C14H23N3O3/c1-5-7-16(8-6-2)9-11(18)10-17-12(19)14(3,4)15-13(17)20/h5-6,11,18H,1-2,7-10H2,3-4H3,(H,15,20)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=2.04051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -1.35233  SlogP: -1.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703432  Sterimol/B1: 2.4435  Sterimol/B2: 3.55687  Sterimol/B3: 4.83173
  Sterimol/B4: 5.17611  Sterimol/L: 16.3466 
 
 Surface and Volume Properties
  Accessible surface: 543.555  Positive charged surface: 379.907  Negative charged surface: 163.648  Volume: 290.875
  Hydrophobic surface: 320.761  Hydrophilic surface: 222.794
 
 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:


MMs00411686
ASINEX-ZINC04951933