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ENAMINE-ZINC03429881

 MMsINC code: MMs01436855
Type: Neutral
Formula: C22H26F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N1CCC(CC1)C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H26F3N3O/c1-3-15(2)16-4-7-19(8-5-16)27-21(29)17-10-12-28(13-11-17)20-9-6-18(14-26-20)22(23,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.464 g/mol  logS: -5.74683  SlogP: 5.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263801  Sterimol/B1: 3.16172  Sterimol/B2: 3.46824  Sterimol/B3: 4.08643
  Sterimol/B4: 4.71147  Sterimol/L: 22.3982 
 
 Surface and Volume Properties
  Accessible surface: 685.096  Positive charged surface: 421.395  Negative charged surface: 263.701  Volume: 378
  Hydrophobic surface: 485.797  Hydrophilic surface: 199.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.