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IBS-ZINC05206931

 MMsINC code: MMs01930244
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccccc1NC(=O)C1CCC(CC1)CN1C(=O)c2c(NC1=O)cccc2
InChI:   InChI=1/C22H22FN3O3/c23-17-6-2-4-8-19(17)24-20(27)15-11-9-14(10-12-15)13-26-21(28)16-5-1-3-7-18(16)25-22(26)29/h1-8,14-15H,9-13H2,(H,24,27)(H,25,29)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.91205  SlogP: 4.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797571  Sterimol/B1: 3.78068  Sterimol/B2: 3.85752  Sterimol/B3: 5.02295
  Sterimol/B4: 5.55332  Sterimol/L: 17.7416 
 
 Surface and Volume Properties
  Accessible surface: 624.759  Positive charged surface: 377.575  Negative charged surface: 247.184  Volume: 359.25
  Hydrophobic surface: 521.339  Hydrophilic surface: 103.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.