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ASINEX-ZINC03200223

 MMsINC code: MMs00288020
Type: Neutral
Formula: C23H21N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccccc1)-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H20N2/c1-16-8-12-18(13-9-16)21-22(19-14-10-17(2)11-15-19)25-23(24-21)20-6-4-3-5-7-20/h3-15H,1-2H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.435 g/mol  logS: -8.38857  SlogP: 5.44664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059468  Sterimol/B1: 2.50236  Sterimol/B2: 2.9323  Sterimol/B3: 3.73577
  Sterimol/B4: 11.0991  Sterimol/L: 15.7137 
 
 Surface and Volume Properties
  Accessible surface: 618.322  Positive charged surface: 383.599  Negative charged surface: 234.723  Volume: 345.25
  Hydrophobic surface: 577.177  Hydrophilic surface: 41.145
 
 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


MMs00288021
ASINEX-ZINC03200223