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CHEMBRIDGE-ZINC01169212

 MMsINC code: MMs00678893
Type: Tautomer
Formula: C22H20N2
SMILES:   n1c2c(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.416 g/mol  logS: -5.7244  SlogP: 5.62277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149614  Sterimol/B1: 2.21807  Sterimol/B2: 2.35846  Sterimol/B3: 5.18914
  Sterimol/B4: 9.08388  Sterimol/L: 13.7661 
 
 Surface and Volume Properties
  Accessible surface: 560.31  Positive charged surface: 310.646  Negative charged surface: 240.121  Volume: 328.125
  Hydrophobic surface: 506.749  Hydrophilic surface: 53.561
 
 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:


MMs00678892
CHEMBRIDGE-ZINC01169212