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CHEMBLOCK-ZINC01423954

MMsINC code: MMs00519972

Type: Neutral
Formula: C19H17FN2O
SMILES:   Fc1ccccc1CC(=O)NCc1cc(nc2c1cccc2)C
InChI:   InChI=1/C19H17FN2O/c1-13-10-15(16-7-3-5-9-18(16)22-13)12-21-19(23)11-14-6-2-4-8-17(14)20/h2-10H,11-12H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.356 g/mol  logS: -4.55729  SlogP: 3.80759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343273  Sterimol/B1: 2.2335  Sterimol/B2: 2.99338  Sterimol/B3: 3.54701
  Sterimol/B4: 8.48783  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 571.018  Positive charged surface: 328.911  Negative charged surface: 237.923  Volume: 300
  Hydrophobic surface: 511.832  Hydrophilic surface: 59.186
 
 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.