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CHEMBLOCK-ZINC04708630

MMsINC code: MMs00571571

Type: Neutral
Formula: C22H17FN2O3
SMILES:   Fc1cc2c(n(cc2C2C3=C(OC(=O)C2)c2c(N(C)C3=O)cccc2)C)cc1
InChI:   InChI=1/C22H17FN2O3/c1-24-11-16(14-9-12(23)7-8-17(14)24)15-10-19(26)28-21-13-5-3-4-6-18(13)25(2)22(27)20(15)21/h3-9,11,15H,10H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.387 g/mol  logS: -5.1263  SlogP: 4.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172066  Sterimol/B1: 2.05807  Sterimol/B2: 3.99891  Sterimol/B3: 7.17115
  Sterimol/B4: 7.79891  Sterimol/L: 15.7161 
 
 Surface and Volume Properties
  Accessible surface: 590.015  Positive charged surface: 367.962  Negative charged surface: 219.256  Volume: 341.375
  Hydrophobic surface: 513.241  Hydrophilic surface: 76.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.