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IBS-ZINC04084480

 MMsINC code: MMs01879187
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-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8245 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: 0.0894968  Sterimol/B1: 2.62018  Sterimol/B2: 3.28883  Sterimol/B3: 4.47104
  Sterimol/B4: 9.65599  Sterimol/L: 16.8833 
 
 Surface and Volume Properties
  Accessible surface: 677.728  Positive charged surface: 573.885  Negative charged surface: 103.843  Volume: 378
  Hydrophobic surface: 501.925  Hydrophilic surface: 175.803
 
 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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Parent related molecule:


MMs01879186
IBS-ZINC04084480