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ENAMINE-ZINC03231388

 MMsINC code: MMs01319297
Type: Neutral
Formula: C26H20ClF3N2O3
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)\C=C(/C(=O)Nc1ccccc1C(F)(F)F)\C#N
InChI:   InChI=1/C26H20ClF3N2O3/c1-2-34-24-14-17(11-12-23(24)35-16-18-7-3-5-9-21(18)27)13-19(15-31)25(33)32-22-10-6-4-8-20(22)26(28,29)30/h3-14H,2,16H2,1H3,(H,32,33)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.904 g/mol  logS: -8.23436  SlogP: 7.46008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10057  Sterimol/B1: 2.51201  Sterimol/B2: 3.05908  Sterimol/B3: 5.54489
  Sterimol/B4: 10.7684  Sterimol/L: 17.9421 
 
 Surface and Volume Properties
  Accessible surface: 776.83  Positive charged surface: 375.517  Negative charged surface: 401.313  Volume: 436
  Hydrophobic surface: 579.676  Hydrophilic surface: 197.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.