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CHEMBRIDGE-ZINC01227874

 MMsINC code: MMs00691465
Type: Neutral
Formula: C20H20N2
SMILES:   [nH]1c/2c(CCC\C\2=N\Cc2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C20H20N2/c1-14-10-11-18-17(12-14)16-8-5-9-19(20(16)22-18)21-13-15-6-3-2-4-7-15/h2-4,6-7,10-12,22H,5,8-9,13H2,1H3/b21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.394 g/mol  logS: -4.73676  SlogP: 5.06829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722623  Sterimol/B1: 3.07134  Sterimol/B2: 4.67813  Sterimol/B3: 4.73205
  Sterimol/B4: 5.09937  Sterimol/L: 16.7133 
 
 Surface and Volume Properties
  Accessible surface: 557.536  Positive charged surface: 352.31  Negative charged surface: 200.178  Volume: 301.5
  Hydrophobic surface: 508.469  Hydrophilic surface: 49.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00691466
CHEMBRIDGE-ZINC01227874