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PUBCHEM-ZINC06439914

 MMsINC code: MMs03730518
Type: Neutral
Formula: C21H19N3O
SMILES:   O(CC)c1ccccc1-c1c(-c2ccccc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C21H19N3O/c1-3-25-18-12-8-7-11-16(18)20-17(13-22)21(23)24-14(2)19(20)15-9-5-4-6-10-15/h4-12H,3H2,1-2H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -6.05355  SlogP: 4.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.511389  Sterimol/B1: 2.04065  Sterimol/B2: 5.40412  Sterimol/B3: 7.41338
  Sterimol/B4: 8.53754  Sterimol/L: 11.3194 
 
 Surface and Volume Properties
  Accessible surface: 570.667  Positive charged surface: 356.409  Negative charged surface: 212.63  Volume: 333.125
  Hydrophobic surface: 413.961  Hydrophilic surface: 156.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.