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PUBCHEM-ZINC06445327

 MMsINC code: MMs03736453
Type: Neutral
Formula: C23H22F2N4O2
SMILES:   Fc1cc(N(C(C(=O)NC2CCCC2)c2ccc(F)cc2)C(=O)c2[nH]ncc2)ccc1
InChI:   InChI=1/C23H22F2N4O2/c24-16-10-8-15(9-11-16)21(22(30)27-18-5-1-2-6-18)29(19-7-3-4-17(25)14-19)23(31)20-12-13-26-28-20/h3-4,7-14,18,21H,1-2,5-6H2,(H,26,28)(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.451 g/mol  logS: -5.32419  SlogP: 4.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214355  Sterimol/B1: 4.59089  Sterimol/B2: 5.10832  Sterimol/B3: 5.80424
  Sterimol/B4: 7.68161  Sterimol/L: 14.7023 
 
 Surface and Volume Properties
  Accessible surface: 631.202  Positive charged surface: 375.769  Negative charged surface: 255.432  Volume: 383.25
  Hydrophobic surface: 560.375  Hydrophilic surface: 70.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.