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CHEMDIV-ZINC04125740

 MMsINC code: MMs00928279
Type: Tautomer
Formula: C22H23FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-9-11-17(23)12-10-15)18(21(27)22(25)28)20(26)16-7-4-3-5-8-16/h3-5,7-12,19,26H,6,13-14H2,1-2H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.435 g/mol  logS: -4.25724  SlogP: 3.2946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21762  Sterimol/B1: 4.551  Sterimol/B2: 4.97318  Sterimol/B3: 5.83021
  Sterimol/B4: 5.83614  Sterimol/L: 15.9031 
 
 Surface and Volume Properties
  Accessible surface: 623.224  Positive charged surface: 411.107  Negative charged surface: 212.117  Volume: 367.5
  Hydrophobic surface: 503.965  Hydrophilic surface: 119.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00928276
CHEMDIV-ZINC04125740