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CHEMDIV-ZINC00727897

 MMsINC code: MMs00858273
Type: Tautomer
Formula: C22H23FN2O3
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,18-19H,6,13-14H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.435 g/mol  logS: -4.15558  SlogP: 2.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135627  Sterimol/B1: 4.2  Sterimol/B2: 4.22492  Sterimol/B3: 5.04579
  Sterimol/B4: 6.64835  Sterimol/L: 16.8327 
 
 Surface and Volume Properties
  Accessible surface: 619.925  Positive charged surface: 403.644  Negative charged surface: 216.281  Volume: 364.875
  Hydrophobic surface: 519.217  Hydrophilic surface: 100.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00858271
CHEMDIV-ZINC00727897