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CHEMBRIDGE-ZINC01169212

 MMsINC code: MMs00678892
Type: Neutral
Formula: C22H21N2+
SMILES:   [nH+]1c2c(n(CC(C)=C)c1Cc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H20N2/c1-16(2)15-24-21-13-6-5-12-20(21)23-22(24)14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13H,1,14-15H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -5.70001  SlogP: 5.04187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184546  Sterimol/B1: 3.88643  Sterimol/B2: 3.9088  Sterimol/B3: 5.1308
  Sterimol/B4: 7.99042  Sterimol/L: 13.7103 
 
 Surface and Volume Properties
  Accessible surface: 576.698  Positive charged surface: 337.851  Negative charged surface: 232.184  Volume: 335.625
  Hydrophobic surface: 519.38  Hydrophilic surface: 57.318
 
 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


MMs00678893
CHEMBRIDGE-ZINC01169212