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PUBCHEM-ZINC04157859

 MMsINC code: MMs03094823
Type: Neutral
Formula: C32H27ClF3N3O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)N(Cc1ccccc1)CCc1ccccc1)c1cc(cc
c1)C(F)(F)F
InChI:   InChI=1/C32H27ClF3N3O/c33-27-14-15-30-37-20-29(39(30)22-27)28(25-12-7-13-26(18-25)32(34,35)36)19-31(40)38(21-24-10-5-2-6-11-24)17-16-23-8-3-1-4-9-23/h1-15,18,20,22,28H,16-17,19,21H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.035 g/mol  logS: -7.87928  SlogP: 8.44617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114515  Sterimol/B1: 4.58273  Sterimol/B2: 5.64089  Sterimol/B3: 6.18257
  Sterimol/B4: 10.1849  Sterimol/L: 19.1379 
 
 Surface and Volume Properties
  Accessible surface: 829.343  Positive charged surface: 379.768  Negative charged surface: 449.576  Volume: 514.875
  Hydrophobic surface: 693.879  Hydrophilic surface: 135.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.