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CHEMBRIDGE-ZINC04750219

 MMsINC code: MMs00783695
Type: Neutral
Formula: C19H18FN3O2
SMILES:   Fc1ccc(cc1)Cn1ncc(NC(=O)c2cc(OCC)ccc2)c1
InChI:   InChI=1/C19H18FN3O2/c1-2-25-18-5-3-4-15(10-18)19(24)22-17-11-21-23(13-17)12-14-6-8-16(20)9-7-14/h3-11,13H,2,12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.37 g/mol  logS: -4.12539  SlogP: 3.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365652  Sterimol/B1: 2.35556  Sterimol/B2: 3.82106  Sterimol/B3: 4.21596
  Sterimol/B4: 6.35659  Sterimol/L: 20.1828 
 
 Surface and Volume Properties
  Accessible surface: 616.614  Positive charged surface: 378.626  Negative charged surface: 237.988  Volume: 320.25
  Hydrophobic surface: 514.159  Hydrophilic surface: 102.455
 
 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.