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CHEMSTAR-ZINC00502329

 MMsINC code: MMs01075485
Type: Tautomer
Formula: C19H21FN2O2
SMILES:   Fc1ccc(cc1)\C=N/NC(=O)Cc1ccc(OCC(C)C)cc1
InChI:   InChI=1/C19H21FN2O2/c1-14(2)13-24-18-9-5-15(6-10-18)11-19(23)22-21-12-16-3-7-17(20)8-4-16/h3-10,12,14H,11,13H2,1-2H3,(H,22,23)/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -4.67573  SlogP: 3.55327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227308  Sterimol/B1: 2.76026  Sterimol/B2: 3.21109  Sterimol/B3: 3.24309
  Sterimol/B4: 5.53741  Sterimol/L: 20.6142 
 
 Surface and Volume Properties
  Accessible surface: 625.66  Positive charged surface: 383.621  Negative charged surface: 242.039  Volume: 322.25
  Hydrophobic surface: 504.59  Hydrophilic surface: 121.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01075484
CHEMSTAR-ZINC00502329