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PUBCHEM-ZINC06446066

 MMsINC code: MMs03737569
Type: Neutral
Formula: C23H22F2N4O2
SMILES:   Fc1ccccc1N(C(C(=O)NC1CCCC1)c1ccc(F)cc1)C(=O)c1[nH]ncc1
InChI:   InChI=1/C23H22F2N4O2/c24-16-11-9-15(10-12-16)21(22(30)27-17-5-1-2-6-17)29(20-8-4-3-7-18(20)25)23(31)19-13-14-26-28-19/h3-4,7-14,17,21H,1-2,5-6H2,(H,26,28)(H,27,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.568 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: 0.24433  Sterimol/B1: 2.56214  Sterimol/B2: 2.81635  Sterimol/B3: 7.34194
  Sterimol/B4: 10.0151  Sterimol/L: 14.6728 
 
 Surface and Volume Properties
  Accessible surface: 657.4  Positive charged surface: 397.866  Negative charged surface: 259.534  Volume: 385.25
  Hydrophobic surface: 597.127  Hydrophilic surface: 60.273
 
 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.