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PUBCHEM-ZINC03586039

 MMsINC code: MMs03017424
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(cc1)CN1CCN(CC(=O)NC(CCc2ccccc2)C)C1=O
InChI:   InChI=1/C22H26FN3O2/c1-17(7-8-18-5-3-2-4-6-18)24-21(27)16-26-14-13-25(22(26)28)15-19-9-11-20(23)12-10-19/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,24,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -4.13499  SlogP: 3.46717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617641  Sterimol/B1: 2.19121  Sterimol/B2: 4.13095  Sterimol/B3: 4.92845
  Sterimol/B4: 6.98618  Sterimol/L: 21.1267 
 
 Surface and Volume Properties
  Accessible surface: 692.483  Positive charged surface: 448.744  Negative charged surface: 243.739  Volume: 379.5
  Hydrophobic surface: 603.742  Hydrophilic surface: 88.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.