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IFLAB-ZINC05256146

 MMsINC code: MMs02085825
Type: Neutral
Formula: C22H21F2N3O3
SMILES:   Fc1cc(ccc1F)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H21F2N3O3/c1-29-15-6-8-18(20(13-15)30-2)25-22(28)27-11-10-26-9-3-4-19(26)21(27)14-5-7-16(23)17(24)12-14/h3-9,12-13,21H,10-11H2,1-2H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.424 g/mol  logS: -4.18771  SlogP: 4.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735939  Sterimol/B1: 3.77443  Sterimol/B2: 4.16883  Sterimol/B3: 4.48987
  Sterimol/B4: 8.37469  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 647.993  Positive charged surface: 438.979  Negative charged surface: 209.014  Volume: 370.25
  Hydrophobic surface: 597.982  Hydrophilic surface: 50.011
 
 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.