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CHEMBRIDGE-ZINC05028011

 MMsINC code: MMs00828965
Type: Tautomer
Formula: C24H22N4
SMILES:   [nH]1c2c(nc1/C(=C/c1cc(n(c1C)-c1ccc(cc1)C)C)/C#N)cc(cc2)C
InChI:   InChI=1/C24H22N4/c1-15-5-8-21(9-6-15)28-17(3)12-19(18(28)4)13-20(14-25)24-26-22-10-7-16(2)11-23(22)27-24/h5-13H,1-4H3,(H,26,27)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -6.00635  SlogP: 5.65146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191217  Sterimol/B1: 2.74455  Sterimol/B2: 3.28786  Sterimol/B3: 3.54641
  Sterimol/B4: 7.26623  Sterimol/L: 20.9907 
 
 Surface and Volume Properties
  Accessible surface: 668.811  Positive charged surface: 387.382  Negative charged surface: 281.429  Volume: 376.75
  Hydrophobic surface: 573.305  Hydrophilic surface: 95.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00828964
CHEMBRIDGE-ZINC05028011