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PUBCHEM-ZINC03685964

 MMsINC code: MMs03041343
Type: Ionized
Formula: C24H33N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)CCCC
InChI:   InChI=1/C24H32N2/c1-4-5-8-19-11-13-23-22(16-19)21(9-6-7-14-25)24(26-23)20-12-10-17(2)15-18(20)3/h10-13,15-16,26H,4-9,14,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -7.14292  SlogP: 5.35888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802025  Sterimol/B1: 3.15308  Sterimol/B2: 5.15869  Sterimol/B3: 6.57721
  Sterimol/B4: 6.76104  Sterimol/L: 18.93 
 
 Surface and Volume Properties
  Accessible surface: 713.184  Positive charged surface: 531.856  Negative charged surface: 176.655  Volume: 392.875
  Hydrophobic surface: 589.769  Hydrophilic surface: 123.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041342
PUBCHEM-ZINC03685964