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IBS-ZINC04084481

 MMsINC code: MMs01879189
Type: Ionized
Formula: C19H39N2O2+
SMILES:   O1CCC(CC1(C)C)C(CCC(C)C)CC(=O)NCC[NH+](C)C
InChI:   InChI=1/C19H38N2O2/c1-15(2)7-8-16(13-18(22)20-10-11-21(5)6)17-9-12-23-19(3,4)14-17/h15-17H,7-14H2,1-6H3,(H,20,22)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.533 g/mol  logS: -3.72217  SlogP: 1.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721319  Sterimol/B1: 2.51838  Sterimol/B2: 2.78825  Sterimol/B3: 4.7554
  Sterimol/B4: 10.0587  Sterimol/L: 16.688 
 
 Surface and Volume Properties
  Accessible surface: 653.046  Positive charged surface: 543.176  Negative charged surface: 109.87  Volume: 376.125
  Hydrophobic surface: 481.499  Hydrophilic surface: 171.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01879188
IBS-ZINC04084481