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PUBCHEM-ZINC06753820

 MMsINC code: MMs03850667
Type: Neutral
Formula: C19H20FN3O3
SMILES:   Fc1ccc(NC(=O)\C=C(/NNC(=O)C(OC)c2ccccc2)\C)cc1
InChI:   InChI=1/C19H20FN3O3/c1-13(12-17(24)21-16-10-8-15(20)9-11-16)22-23-19(25)18(26-2)14-6-4-3-5-7-14/h3-12,18,22H,1-2H3,(H,21,24)(H,23,25)/b13-12-/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.385 g/mol  logS: -4.24108  SlogP: 2.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102648  Sterimol/B1: 2.45907  Sterimol/B2: 2.56688  Sterimol/B3: 6.58795
  Sterimol/B4: 8.86067  Sterimol/L: 16.7654 
 
 Surface and Volume Properties
  Accessible surface: 639.407  Positive charged surface: 374.683  Negative charged surface: 264.724  Volume: 336
  Hydrophobic surface: 562.536  Hydrophilic surface: 76.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03850668
PUBCHEM-ZINC06753820