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PUBCHEM-ZINC05747774

 MMsINC code: MMs03369449
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C(Nc1n(Cc2ccccc2)c(C)c(C)c1C#N)c1cc(ccc1)C
InChI:   InChI=1/C22H21N3O/c1-15-8-7-11-19(12-15)22(26)24-21-20(13-23)16(2)17(3)25(21)14-18-9-5-4-6-10-18/h4-12H,14H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.06997  SlogP: 4.85204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129221  Sterimol/B1: 2.45116  Sterimol/B2: 5.8381  Sterimol/B3: 5.89684
  Sterimol/B4: 6.60323  Sterimol/L: 14.9924 
 
 Surface and Volume Properties
  Accessible surface: 608.14  Positive charged surface: 333.841  Negative charged surface: 274.299  Volume: 355.5
  Hydrophobic surface: 512.931  Hydrophilic surface: 95.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.