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PUBCHEM-ZINC06791879

 MMsINC code: MMs03860328
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C22H22FN3O/c1-2-16-7-3-4-10-19(16)24-22(27)26-14-13-25-12-6-11-20(25)21(26)17-8-5-9-18(23)15-17/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)=73.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -4.46766  SlogP: 5.18857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169479  Sterimol/B1: 2.51434  Sterimol/B2: 4.4178  Sterimol/B3: 6.04319
  Sterimol/B4: 7.30823  Sterimol/L: 14.3106 
 
 Surface and Volume Properties
  Accessible surface: 613.015  Positive charged surface: 357.677  Negative charged surface: 255.338  Volume: 354.5
  Hydrophobic surface: 547.769  Hydrophilic surface: 65.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.