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PUBCHEM-ZINC04213001

 MMsINC code: MMs03101666
Type: Neutral
Formula: C30H32F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NCCOC)c(N2CCC(CC2)Cc2ccccc
2)cc1
InChI:   InChI=1/C30H32F3N3O3/c1-39-17-14-34-29(38)26-20-25(35-28(37)23-8-5-9-24(19-23)30(31,32)33)10-11-27(26)36-15-12-22(13-16-36)18-21-6-3-2-4-7-21/h2-11,19-20,22H,12-18H2,1H3,(H,34,38)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.598 g/mol  logS: -7.39913  SlogP: 6.10447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054035  Sterimol/B1: 2.45862  Sterimol/B2: 4.50388  Sterimol/B3: 4.73272
  Sterimol/B4: 13.9405  Sterimol/L: 21.2914 
 
 Surface and Volume Properties
  Accessible surface: 870.703  Positive charged surface: 539.472  Negative charged surface: 331.231  Volume: 503.375
  Hydrophobic surface: 690.615  Hydrophilic surface: 180.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.