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CHEMDIV-ZINC06878055

 MMsINC code: MMs01053608
Type: Neutral
Formula: C22H18FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)CN1c2cc(ccc2Oc2ncccc2C1=O)C
InChI:   InChI=1/C22H18FN3O3/c1-14-4-9-19-18(11-14)26(22(28)17-3-2-10-24-21(17)29-19)13-20(27)25-12-15-5-7-16(23)8-6-15/h2-11H,12-13H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.402 g/mol  logS: -5.14858  SlogP: 3.86442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459576  Sterimol/B1: 2.45325  Sterimol/B2: 2.56567  Sterimol/B3: 4.22448
  Sterimol/B4: 9.54475  Sterimol/L: 18.4624 
 
 Surface and Volume Properties
  Accessible surface: 647.119  Positive charged surface: 379.039  Negative charged surface: 268.08  Volume: 357
  Hydrophobic surface: 552.703  Hydrophilic surface: 94.416
 
 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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Ions/Tautomers related molecules: no related molecules available.