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CHEMDIV-ZINC02950610

 MMsINC code: MMs00897160
Type: Neutral
Formula: C24H22N2
SMILES:   n1c2c(nc3c1cc1c(c3)cccc1)-c1c(CC2(C)C)cc(cc1C)C
InChI:   InChI=1/C24H22N2/c1-14-9-15(2)21-18(10-14)13-24(3,4)23-22(21)25-19-11-16-7-5-6-8-17(16)12-20(19)26-23/h5-12H,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.454 g/mol  logS: -6.68034  SlogP: 5.90051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354582  Sterimol/B1: 3.04996  Sterimol/B2: 3.3885  Sterimol/B3: 3.89693
  Sterimol/B4: 7.58748  Sterimol/L: 17.2887 
 
 Surface and Volume Properties
  Accessible surface: 594.301  Positive charged surface: 362.126  Negative charged surface: 218.371  Volume: 350.625
  Hydrophobic surface: 536.267  Hydrophilic surface: 58.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.