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IBS-ZINC02353649

 MMsINC code: MMs01841178
Type: Neutral
Formula: C22H20FN3O3
SMILES:   Fc1ccccc1N1C(=O)C2C(C(NC23c2c(NC3=O)cccc2)C(C)C)C1=O
InChI:   InChI=1/C22H20FN3O3/c1-11(2)18-16-17(20(28)26(19(16)27)15-10-6-4-8-13(15)23)22(25-18)12-7-3-5-9-14(12)24-21(22)29/h3-11,16-18,25H,1-2H3,(H,24,29)/t16-,17+,18+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -4.59043  SlogP: 2.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215175  Sterimol/B1: 2.90282  Sterimol/B2: 3.73078  Sterimol/B3: 5.42268
  Sterimol/B4: 9.9778  Sterimol/L: 13.922 
 
 Surface and Volume Properties
  Accessible surface: 593.583  Positive charged surface: 328.914  Negative charged surface: 264.668  Volume: 354.625
  Hydrophobic surface: 433.618  Hydrophilic surface: 159.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.