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IBS-ZINC02340476

 MMsINC code: MMs01837152
Type: Neutral
Formula: C24H22FN3O2
SMILES:   Fc1ccccc1Cn1c2c(nc1C(NC(=O)c1ccc(OC)cc1)C)cccc2
InChI:   InChI=1/C24H22FN3O2/c1-16(26-24(29)17-11-13-19(30-2)14-12-17)23-27-21-9-5-6-10-22(21)28(23)15-18-7-3-4-8-20(18)25/h3-14,16H,15H2,1-2H3,(H,26,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.457 g/mol  logS: -5.88491  SlogP: 5.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509545  Sterimol/B1: 2.30426  Sterimol/B2: 4.19363  Sterimol/B3: 5.4908
  Sterimol/B4: 8.50997  Sterimol/L: 18.8437 
 
 Surface and Volume Properties
  Accessible surface: 669.832  Positive charged surface: 400.958  Negative charged surface: 268.873  Volume: 387
  Hydrophobic surface: 585.277  Hydrophilic surface: 84.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.