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KEYORGANICS-ZINC01381804

 MMsINC code: MMs02093899
Type: Neutral
Formula: C22H19N3O
SMILES:   O=C(NC(C#C)(C)C)c1cnc(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H19N3O/c1-4-22(2,3)25-21(26)18-15-23-20(17-13-9-6-10-14-17)24-19(18)16-11-7-5-8-12-16/h1,5-15H,2-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -7.08778  SlogP: 3.95221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050893  Sterimol/B1: 2.32593  Sterimol/B2: 4.90988  Sterimol/B3: 5.52552
  Sterimol/B4: 7.7327  Sterimol/L: 16.3053 
 
 Surface and Volume Properties
  Accessible surface: 618.778  Positive charged surface: 352.821  Negative charged surface: 258.899  Volume: 345.625
  Hydrophobic surface: 549.541  Hydrophilic surface: 69.237
 
 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.