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IFLAB-ZINC05256039

 MMsINC code: MMs02085744
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H22FN3O3/c1-28-17-9-10-18(20(14-17)29-2)24-22(27)26-13-12-25-11-3-4-19(25)21(26)15-5-7-16(23)8-6-15/h3-11,14,21H,12-13H2,1-2H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -3.89273  SlogP: 4.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116221  Sterimol/B1: 3.31721  Sterimol/B2: 3.82228  Sterimol/B3: 5.52503
  Sterimol/B4: 7.71942  Sterimol/L: 16.2972 
 
 Surface and Volume Properties
  Accessible surface: 652.539  Positive charged surface: 441.126  Negative charged surface: 211.413  Volume: 369
  Hydrophobic surface: 588.744  Hydrophilic surface: 63.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.