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PUBCHEM-ZINC06790968

 MMsINC code: MMs03859778
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C22H22FN3O2/c1-2-28-20-11-4-3-9-18(20)24-22(27)26-14-13-25-12-6-10-19(25)21(26)16-7-5-8-17(23)15-16/h3-12,15,21H,2,13-14H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.16956  SlogP: 5.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130999  Sterimol/B1: 3.28543  Sterimol/B2: 3.43978  Sterimol/B3: 5.37738
  Sterimol/B4: 8.14209  Sterimol/L: 14.4628 
 
 Surface and Volume Properties
  Accessible surface: 641.97  Positive charged surface: 394.377  Negative charged surface: 247.593  Volume: 361.875
  Hydrophobic surface: 569.122  Hydrophilic surface: 72.848
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.