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CHEMBRIDGE-ZINC04863853

 MMsINC code: MMs00804673
Type: Neutral
Formula: C21H17N2+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1ccccc1)/c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)21-22-19-13-7-8-14-20(19)23-21/h1-15H,(H,22,23)/p+1/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.381 g/mol  logS: -5.63678  SlogP: 4.38819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138403  Sterimol/B1: 2.21974  Sterimol/B2: 3.55615  Sterimol/B3: 3.7931
  Sterimol/B4: 10.2893  Sterimol/L: 13.7982 
 
 Surface and Volume Properties
  Accessible surface: 566.588  Positive charged surface: 338.472  Negative charged surface: 228.116  Volume: 311.625
  Hydrophobic surface: 530.725  Hydrophilic surface: 35.863
 
 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


MMs00804674
CHEMBRIDGE-ZINC04863853