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IBS-ZINC02273278

 MMsINC code: MMs01820930
Type: Neutral
Formula: C24H23N2+
SMILES:   [nH+]1c(c([nH]c1-c1c(cc(cc1C)C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H22N2/c1-16-14-17(2)21(18(3)15-16)24-25-22(19-10-6-4-7-11-19)23(26-24)20-12-8-5-9-13-20/h4-15H,1-3H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.462 g/mol  logS: -8.86249  SlogP: 5.75506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119974  Sterimol/B1: 4.1421  Sterimol/B2: 4.16776  Sterimol/B3: 6.18402
  Sterimol/B4: 6.18415  Sterimol/L: 15.3832 
 
 Surface and Volume Properties
  Accessible surface: 621.109  Positive charged surface: 378.169  Negative charged surface: 242.94  Volume: 365.25
  Hydrophobic surface: 590.479  Hydrophilic surface: 30.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01820931
IBS-ZINC02273278