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PUBCHEM-ZINC03608306

 MMsINC code: MMs03020891
Type: Ionized
Formula: C15H28N2+2
SMILES:   [NH+](CC(CCC[NH+](C)C)c1ccccc1)(C)C
InChI:   InChI=1/C15H26N2/c1-16(2)12-8-11-15(13-17(3)4)14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -1.44501  SlogP: -0.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13729  Sterimol/B1: 2.3935  Sterimol/B2: 4.9144  Sterimol/B3: 4.93879
  Sterimol/B4: 5.41795  Sterimol/L: 14.0564 
 
 Surface and Volume Properties
  Accessible surface: 535.084  Positive charged surface: 461.141  Negative charged surface: 73.9425  Volume: 284.25
  Hydrophobic surface: 430.743  Hydrophilic surface: 104.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03020890
PUBCHEM-ZINC03608306