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PUBCHEM-ZINC05591589

 MMsINC code: MMs03316138
Type: Neutral
Formula: C16H33N3O
SMILES:   O=C(NC1CCCCC1)NC(CCCN(CC)CC)C
InChI:   InChI=1/C16H33N3O/c1-4-19(5-2)13-9-10-14(3)17-16(20)18-15-11-7-6-8-12-15/h14-15H,4-13H2,1-3H3,(H2,17,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.77998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -2.35853  SlogP: 3.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080006  Sterimol/B1: 2.39181  Sterimol/B2: 2.5442  Sterimol/B3: 6.06301
  Sterimol/B4: 8.26834  Sterimol/L: 16.5186 
 
 Surface and Volume Properties
  Accessible surface: 613.02  Positive charged surface: 487.442  Negative charged surface: 125.578  Volume: 319.25
  Hydrophobic surface: 497.271  Hydrophilic surface: 115.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03316139
PUBCHEM-ZINC05591589