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CHEMBRIDGE-ZINC01183317

 MMsINC code: MMs00682819
Type: Tautomer
Formula: C22H20N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C)c1Cc1ccccc1)cccc2
InChI:   InChI=1/C22H20N2/c1-17-11-13-19(14-12-17)16-24-21-10-6-5-9-20(21)23-22(24)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.57516  SlogP: 5.25019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124362  Sterimol/B1: 2.65844  Sterimol/B2: 2.96325  Sterimol/B3: 4.56743
  Sterimol/B4: 9.20936  Sterimol/L: 15.5296 
 
 Surface and Volume Properties
  Accessible surface: 584.675  Positive charged surface: 329.896  Negative charged surface: 254.779  Volume: 327.875
  Hydrophobic surface: 557.137  Hydrophilic surface: 27.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00682818
CHEMBRIDGE-ZINC01183317