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PUBCHEM-ZINC04538054

 MMsINC code: MMs03131256
Type: Ionized
Formula: C15H32N2+2
SMILES:   [NH3+]C1CCC(CC1C)CC1CC(C)C([NH3+])CC1
InChI:   InChI=1/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3/p+2/t10-,11-,12-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -2.53464  SlogP: 1.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122793  Sterimol/B1: 2.51865  Sterimol/B2: 3.72762  Sterimol/B3: 5.22913
  Sterimol/B4: 5.62694  Sterimol/L: 14.0155 
 
 Surface and Volume Properties
  Accessible surface: 504.774  Positive charged surface: 442.572  Negative charged surface: 62.2015  Volume: 281.625
  Hydrophobic surface: 359.807  Hydrophilic surface: 144.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 6
 
 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:


MMs03131255
PUBCHEM-ZINC04538054