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IBS-ZINC04817189

 MMsINC code: MMs01898396
Type: Neutral
Formula: C22H20FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C\c2ccc(N3CCCC3)cc2)\C(=O)NC1=O
InChI:   InChI=1/C22H20FN3O3/c23-17-7-3-16(4-8-17)14-26-21(28)19(20(27)24-22(26)29)13-15-5-9-18(10-6-15)25-11-1-2-12-25/h3-10,13H,1-2,11-12,14H2,(H,24,27,29)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -5.24778  SlogP: 3.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733205  Sterimol/B1: 3.49396  Sterimol/B2: 3.84838  Sterimol/B3: 4.20725
  Sterimol/B4: 7.95944  Sterimol/L: 15.4139 
 
 Surface and Volume Properties
  Accessible surface: 608.924  Positive charged surface: 374.431  Negative charged surface: 234.493  Volume: 358.375
  Hydrophobic surface: 464.558  Hydrophilic surface: 144.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.