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IBS-ZINC06659845

 MMsINC code: MMs01960188
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1cc(NC(=O)C2CCC(CC2)CN2C(=O)c3c(NC2=O)cccc3)ccc1
InChI:   InChI=1/C22H22FN3O3/c23-16-4-3-5-17(12-16)24-20(27)15-10-8-14(9-11-15)13-26-21(28)18-6-1-2-7-19(18)25-22(26)29/h1-7,12,14-15H,8-11,13H2,(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)=53.6058 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: 0.0571694  Sterimol/B1: 2.70408  Sterimol/B2: 2.96603  Sterimol/B3: 4.52346
  Sterimol/B4: 8.06265  Sterimol/L: 18.6015 
 
 Surface and Volume Properties
  Accessible surface: 637.557  Positive charged surface: 382.658  Negative charged surface: 254.9  Volume: 360.375
  Hydrophobic surface: 524.138  Hydrophilic surface: 113.419
 
 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.