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PUBCHEM-ZINC03215505

 MMsINC code: MMs03008211
Type: Neutral
Formula: C31H29ClF3N3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2cc(ccc2N2CCCCC2)
C(F)(F)F)c1C
InChI:   InChI=1/C31H29ClF3N3O3/c1-19-24(25-17-23(41-2)11-13-27(25)38(19)30(40)20-6-9-22(32)10-7-20)18-29(39)36-26-16-21(31(33,34)35)8-12-28(26)37-14-4-3-5-15-37/h6-13,16-17H,3-5,14-15,18H2,1-2H3,(H,36,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.038 g/mol  logS: -8.59163  SlogP: 7.80199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115704  Sterimol/B1: 4.52934  Sterimol/B2: 4.76  Sterimol/B3: 5.32607
  Sterimol/B4: 9.79814  Sterimol/L: 19.247 
 
 Surface and Volume Properties
  Accessible surface: 879.733  Positive charged surface: 478.542  Negative charged surface: 398.431  Volume: 521
  Hydrophobic surface: 708.248  Hydrophilic surface: 171.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.