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CHEMBRIDGE-ZINC02308461

 MMsINC code: MMs00706803
Type: Neutral
Formula: C22H21N2+
SMILES:   [nH+]1c2c(n(CCc3ccccc3)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C22H20N2/c1-3-9-18(10-4-1)15-16-24-21-14-8-7-13-20(21)23-22(24)17-19-11-5-2-6-12-19/h1-14H,15-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -5.13832  SlogP: 4.55524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135832  Sterimol/B1: 3.16755  Sterimol/B2: 3.6382  Sterimol/B3: 3.91771
  Sterimol/B4: 8.90237  Sterimol/L: 14.8839 
 
 Surface and Volume Properties
  Accessible surface: 583.771  Positive charged surface: 351.993  Negative charged surface: 231.778  Volume: 335.125
  Hydrophobic surface: 544.116  Hydrophilic surface: 39.655
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00706804
CHEMBRIDGE-ZINC02308461