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PUBCHEM-ZINC01412318

 MMsINC code: MMs02802464
Type: Neutral
Formula: C22H23F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)CNC(=O)C(N1C(CC1=O)c1ccccc1)(CC)C
InChI:   InChI=1/C22H23F3N2O2/c1-3-21(2,27-18(13-19(27)28)16-7-5-4-6-8-16)20(29)26-14-15-9-11-17(12-10-15)22(23,24)25/h4-12,18H,3,13-14H2,1-2H3,(H,26,29)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.432 g/mol  logS: -5.30899  SlogP: 5.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146773  Sterimol/B1: 2.50008  Sterimol/B2: 4.91724  Sterimol/B3: 4.94251
  Sterimol/B4: 6.81268  Sterimol/L: 17.3416 
 
 Surface and Volume Properties
  Accessible surface: 623.523  Positive charged surface: 281.325  Negative charged surface: 302.525  Volume: 371.375
  Hydrophobic surface: 431.36  Hydrophilic surface: 192.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.