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CHEMDIV-ZINC00423581

 MMsINC code: MMs00850448
Type: Neutral
Formula: C16H18FN3O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C16H18FN3O3/c17-13-3-1-12(2-4-13)15-11-14(19-23-15)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.336 g/mol  logS: -3.20981  SlogP: 1.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150326  Sterimol/B1: 2.45164  Sterimol/B2: 2.94982  Sterimol/B3: 3.29977
  Sterimol/B4: 4.93839  Sterimol/L: 20.0583 
 
 Surface and Volume Properties
  Accessible surface: 569.717  Positive charged surface: 373.547  Negative charged surface: 196.17  Volume: 290.875
  Hydrophobic surface: 474.549  Hydrophilic surface: 95.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00850449
CHEMDIV-ZINC00423581