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CHEMDIV-ZINC06820668

MMsINC code: MMs01043780

Type: Neutral
Formula: C16H20FN3O2
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)NCCC(C)C
InChI:   InChI=1/C16H20FN3O2/c1-11(2)9-10-18-14(21)7-8-15-19-16(20-22-15)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.353 g/mol  logS: -5.12765  SlogP: 2.97057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282464  Sterimol/B1: 2.52921  Sterimol/B2: 2.53675  Sterimol/B3: 3.96475
  Sterimol/B4: 5.5086  Sterimol/L: 20.0499 
 
 Surface and Volume Properties
  Accessible surface: 590.534  Positive charged surface: 377.531  Negative charged surface: 213.003  Volume: 293
  Hydrophobic surface: 456.109  Hydrophilic surface: 134.425
 
 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.