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ENAMINE-ZINC06047658

 MMsINC code: MMs01650583
Type: Neutral
Formula: C22H17N3O2
SMILES:   OC(=O)c1cc(N\N=C\c2c3c([nH]c2-c2ccccc2)cccc3)ccc1
InChI:   InChI=1/C22H17N3O2/c26-22(27)16-9-6-10-17(13-16)25-23-14-19-18-11-4-5-12-20(18)24-21(19)15-7-2-1-3-8-15/h1-14,24-25H,(H,26,27)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.66139  SlogP: 4.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160575  Sterimol/B1: 2.48533  Sterimol/B2: 2.9633  Sterimol/B3: 2.99317
  Sterimol/B4: 10.9827  Sterimol/L: 17.324 
 
 Surface and Volume Properties
  Accessible surface: 636.017  Positive charged surface: 332.784  Negative charged surface: 296.984  Volume: 344.625
  Hydrophobic surface: 477.429  Hydrophilic surface: 158.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01650584
ENAMINE-ZINC06047658