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ASINEX-ZINC00112259

 MMsINC code: MMs00076785
Type: Neutral
Formula: C14H27N3O3
SMILES:   O=C1N(CC(O)CN(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)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.388 g/mol  logS: -1.6931  SlogP: 0.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110605  Sterimol/B1: 2.5474  Sterimol/B2: 2.74683  Sterimol/B3: 4.67447
  Sterimol/B4: 5.886  Sterimol/L: 15.066 
 
 Surface and Volume Properties
  Accessible surface: 523.998  Positive charged surface: 362.391  Negative charged surface: 161.607  Volume: 285.875
  Hydrophobic surface: 316.567  Hydrophilic surface: 207.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00076786
ASINEX-ZINC00112259