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PUBCHEM-ZINC04763532

 MMsINC code: MMs03167942
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)COCc1ccccc1
InChI:   InChI=1/C22H22FN3O3/c23-18-11-9-17(10-12-18)21-24-22(29-25-21)19-8-4-5-13-26(19)20(27)15-28-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -6.18354  SlogP: 4.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103964  Sterimol/B1: 3.57443  Sterimol/B2: 3.95932  Sterimol/B3: 4.52723
  Sterimol/B4: 10.5174  Sterimol/L: 14.5105 
 
 Surface and Volume Properties
  Accessible surface: 681.611  Positive charged surface: 417.262  Negative charged surface: 264.348  Volume: 367.375
  Hydrophobic surface: 615.424  Hydrophilic surface: 66.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.