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PUBCHEM-ZINC05929747

 MMsINC code: MMs03448658
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccccc2)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C22H22FN3O3/c1-13-10-25(11-14(2)24-13)20-9-19-16(8-18(20)23)21(27)17(22(28)29)12-26(19)15-6-4-3-5-7-15/h3-9,12-14,24H,10-11H2,1-2H3,(H,28,29)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.66049  SlogP: 3.3152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136935  Sterimol/B1: 2.57627  Sterimol/B2: 3.88253  Sterimol/B3: 6.00395
  Sterimol/B4: 8.4336  Sterimol/L: 15.7796 
 
 Surface and Volume Properties
  Accessible surface: 625.604  Positive charged surface: 395.631  Negative charged surface: 229.974  Volume: 365.25
  Hydrophobic surface: 428.566  Hydrophilic surface: 197.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.