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PUBCHEM-ZINC03686755

 MMsINC code: MMs03041647
Type: Ionized
Formula: C20H24IN2+
SMILES:   Ic1cc2c([nH]c(-c3ccc(cc3C)C)c2CCCC[NH3+])cc1
InChI:   InChI=1/C20H23IN2/c1-13-6-8-16(14(2)11-13)20-17(5-3-4-10-22)18-12-15(21)7-9-19(18)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.33 g/mol  logS: -6.11486  SlogP: 4.62091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15753  Sterimol/B1: 3.33584  Sterimol/B2: 3.41494  Sterimol/B3: 4.81541
  Sterimol/B4: 9.34731  Sterimol/L: 16.5002 
 
 Surface and Volume Properties
  Accessible surface: 641.782  Positive charged surface: 392.811  Negative charged surface: 244.704  Volume: 355.625
  Hydrophobic surface: 539.176  Hydrophilic surface: 102.606
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041646
PUBCHEM-ZINC03686755