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CHEMBRIDGE-ZINC04988858

 MMsINC code: MMs00820944
Type: Ionized
Formula: C15H29N2+
SMILES:   [NH+](CC=1C2CC(CC=1)C2(C)C)(CCN(C)C)C
InChI:   InChI=1/C15H28N2/c1-15(2)13-7-6-12(14(15)10-13)11-17(5)9-8-16(3)4/h6,13-14H,7-11H2,1-5H3/p+1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.411 g/mol  logS: -2.57753  SlogP: 1.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928824  Sterimol/B1: 2.56822  Sterimol/B2: 3.12832  Sterimol/B3: 4.4359
  Sterimol/B4: 5.54452  Sterimol/L: 15.8863 
 
 Surface and Volume Properties
  Accessible surface: 519.755  Positive charged surface: 407.929  Negative charged surface: 48.3963  Volume: 282.625
  Hydrophobic surface: 449.193  Hydrophilic surface: 70.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00820942
CHEMBRIDGE-ZINC04988858