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PUBCHEM-ZINC04186344

 MMsINC code: MMs03097205
Type: Neutral
Formula: C28H26ClFN4O
SMILES:   Clc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C28H26ClFN4O/c1-19-11-12-25(20(2)17-19)34-27(18-24(31-34)21-7-3-4-8-22(21)29)28(35)33-15-13-32(14-16-33)26-10-6-5-9-23(26)30/h3-12,17-18H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.994 g/mol  logS: -7.66128  SlogP: 5.91104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681154  Sterimol/B1: 2.35397  Sterimol/B2: 3.43225  Sterimol/B3: 4.55848
  Sterimol/B4: 12.8589  Sterimol/L: 18.8737 
 
 Surface and Volume Properties
  Accessible surface: 760.481  Positive charged surface: 436.298  Negative charged surface: 324.183  Volume: 458.875
  Hydrophobic surface: 726.763  Hydrophilic surface: 33.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.