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ENAMINE-ZINC03359443

 MMsINC code: MMs01394954
Type: Neutral
Formula: C21H17N3O
SMILES:   O=C(Nc1c2c(nccc2)ccc1)\C(=C/c1ccc(cc1C)C)\C#N
InChI:   InChI=1/C21H17N3O/c1-14-8-9-16(15(2)11-14)12-17(13-22)21(25)24-20-7-3-6-19-18(20)5-4-10-23-19/h3-12H,1-2H3,(H,24,25)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -5.78403  SlogP: 4.39732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887511  Sterimol/B1: 2.21321  Sterimol/B2: 2.77214  Sterimol/B3: 4.64665
  Sterimol/B4: 9.35509  Sterimol/L: 15.7867 
 
 Surface and Volume Properties
  Accessible surface: 589.296  Positive charged surface: 348.029  Negative charged surface: 236.404  Volume: 324.875
  Hydrophobic surface: 486.233  Hydrophilic surface: 103.063
 
 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.