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ENAMINE-ZINC05211561

 MMsINC code: MMs01597843
Type: Neutral
Formula: C21H19ClFN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCCc1ccc(F)cc1)=O)-c1ccccc1
InChI:   InChI=1/C21H19ClFN3O3/c1-14-19(20(22)26(25-14)17-5-3-2-4-6-17)21(28)29-13-18(27)24-12-11-15-7-9-16(23)10-8-15/h2-10H,11-13H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.852 g/mol  logS: -5.57638  SlogP: 3.48889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337691  Sterimol/B1: 2.14784  Sterimol/B2: 2.66696  Sterimol/B3: 4.94956
  Sterimol/B4: 8.66095  Sterimol/L: 22.1271 
 
 Surface and Volume Properties
  Accessible surface: 711.517  Positive charged surface: 365.666  Negative charged surface: 345.851  Volume: 371.75
  Hydrophobic surface: 614.872  Hydrophilic surface: 96.645
 
 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.