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NCID-ZINC05124590

 MMsINC code: MMs02443724
Type: Ionized
Formula: C16H29N2+
SMILES:   [NH+](C)(C)C1CC(CC(C1=N)C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/p+1/b17-16+/t11-,12-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.422 g/mol  logS: -3.62265  SlogP: 2.31177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12792  Sterimol/B1: 3.6474  Sterimol/B2: 3.95746  Sterimol/B3: 4.16499
  Sterimol/B4: 6.39923  Sterimol/L: 13.592 
 
 Surface and Volume Properties
  Accessible surface: 516.307  Positive charged surface: 440.537  Negative charged surface: 75.7698  Volume: 288
  Hydrophobic surface: 399.295  Hydrophilic surface: 117.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02443720
NCID-ZINC05124590