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PUBCHEM-ZINC04157897

 MMsINC code: MMs03094849
Type: Neutral
Formula: C32H27ClF3N3O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)c1cc(cc
c1)C(F)(F)F
InChI:   InChI=1/C32H27ClF3N3O/c33-26-14-15-30-38-20-29(39(30)21-26)28(24-12-7-13-25(18-24)32(34,35)36)19-31(40)37-17-16-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,18,20-21,27-28H,16-17,19H2,(H,37,40)/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=131.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.035 g/mol  logS: -8.0616  SlogP: 8.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893473  Sterimol/B1: 3.87579  Sterimol/B2: 4.17642  Sterimol/B3: 5.12316
  Sterimol/B4: 9.86754  Sterimol/L: 19.4141 
 
 Surface and Volume Properties
  Accessible surface: 869.621  Positive charged surface: 421.892  Negative charged surface: 447.729  Volume: 508.875
  Hydrophobic surface: 710.376  Hydrophilic surface: 159.245
 
 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: 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.