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PUBCHEM-ZINC00601841

 MMsINC code: MMs02711492
Type: Neutral
Formula: C22H17F4N3O2
SMILES:   Fc1cc(cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)c1)-c1cccnc1
InChI:   InChI=1/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.389 g/mol  logS: -5.90008  SlogP: 5.82117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247928  Sterimol/B1: 3.18023  Sterimol/B2: 3.58597  Sterimol/B3: 4.3095
  Sterimol/B4: 5.51592  Sterimol/L: 20.6111 
 
 Surface and Volume Properties
  Accessible surface: 660.027  Positive charged surface: 375.145  Negative charged surface: 275.08  Volume: 362.75
  Hydrophobic surface: 511.251  Hydrophilic surface: 148.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.