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PUBCHEM-ZINC06026828

 MMsINC code: MMs03501734
Type: Neutral
Formula: C23H22ClFN2O2
SMILES:   Clc1cc(ccc1OCC(=O)Nc1ccc(F)cc1)CNc1ccc(cc1)CC
InChI:   InChI=1/C23H22ClFN2O2/c1-2-16-3-8-19(9-4-16)26-14-17-5-12-22(21(24)13-17)29-15-23(28)27-20-10-6-18(25)7-11-20/h3-13,26H,2,14-15H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.892 g/mol  logS: -7.01446  SlogP: 5.93747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232704  Sterimol/B1: 3.79631  Sterimol/B2: 3.80551  Sterimol/B3: 4.35942
  Sterimol/B4: 4.55355  Sterimol/L: 25.0808 
 
 Surface and Volume Properties
  Accessible surface: 728.765  Positive charged surface: 402.417  Negative charged surface: 326.348  Volume: 388.875
  Hydrophobic surface: 638.716  Hydrophilic surface: 90.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.