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CHEMDIV-ZINC06809378

 MMsINC code: MMs01036938
Type: Neutral
Formula: C18H18FN3O2
SMILES:   Fc1cc(NC(=O)NCCc2c3cc(OC)ccc3[nH]c2)ccc1
InChI:   InChI=1/C18H18FN3O2/c1-24-15-5-6-17-16(10-15)12(11-21-17)7-8-20-18(23)22-14-4-2-3-13(19)9-14/h2-6,9-11,21H,7-8H2,1H3,(H2,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.359 g/mol  logS: -3.89282  SlogP: 3.67977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058432  Sterimol/B1: 2.52477  Sterimol/B2: 3.43964  Sterimol/B3: 4.32973
  Sterimol/B4: 8.73672  Sterimol/L: 17.3377 
 
 Surface and Volume Properties
  Accessible surface: 597.151  Positive charged surface: 382.642  Negative charged surface: 209.659  Volume: 306.875
  Hydrophobic surface: 473.639  Hydrophilic surface: 123.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.