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IBS-ZINC05156765

 MMsINC code: MMs01925346
Type: Neutral
Formula: C22H18FN3O3
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2OC)C1
InChI:   InChI=1/C22H18FN3O3/c1-29-20-5-3-2-4-16(20)21(28)26-22-24-12-17-18(25-22)10-14(11-19(17)27)13-6-8-15(23)9-7-13/h2-9,12,14H,10-11H2,1H3,(H,24,25,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.402 g/mol  logS: -5.43238  SlogP: 3.78927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249403  Sterimol/B1: 3.62154  Sterimol/B2: 3.71591  Sterimol/B3: 3.7617
  Sterimol/B4: 7.25555  Sterimol/L: 19.6139 
 
 Surface and Volume Properties
  Accessible surface: 648.114  Positive charged surface: 410.441  Negative charged surface: 237.673  Volume: 354.75
  Hydrophobic surface: 539.825  Hydrophilic surface: 108.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.