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ASINEX-ZINC04713073

 MMsINC code: MMs00362524
Type: Neutral
Formula: C22H19N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccccc1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N2/c1-16-12-14-18(15-13-16)21-20(17-8-4-2-5-9-17)23-22(24-21)19-10-6-3-7-11-19/h2-15H,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.408 g/mol  logS: -7.91465  SlogP: 5.13822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601534  Sterimol/B1: 2.26547  Sterimol/B2: 2.85454  Sterimol/B3: 3.94422
  Sterimol/B4: 9.73126  Sterimol/L: 16.2925 
 
 Surface and Volume Properties
  Accessible surface: 595.376  Positive charged surface: 358.427  Negative charged surface: 236.949  Volume: 328.375
  Hydrophobic surface: 552.011  Hydrophilic surface: 43.365
 
 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


MMs00362525
ASINEX-ZINC04713073