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IFLAB-ZINC04854283

 MMsINC code: MMs02066611
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C21H20FN3O2/c1-27-16-7-4-6-15(14-16)23-21(26)25-13-12-24-11-5-10-19(24)20(25)17-8-2-3-9-18(17)22/h2-11,14,20H,12-13H2,1H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -3.84235  SlogP: 4.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796418  Sterimol/B1: 2.92694  Sterimol/B2: 4.34251  Sterimol/B3: 5.14579
  Sterimol/B4: 6.51089  Sterimol/L: 16.8741 
 
 Surface and Volume Properties
  Accessible surface: 616.021  Positive charged surface: 390.675  Negative charged surface: 225.346  Volume: 342.625
  Hydrophobic surface: 557.946  Hydrophilic surface: 58.075
 
 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.