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CHEMDIV-ZINC06935550

 MMsINC code: MMs01064522
Type: Neutral
Formula: C21H19ClFN3O
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C21H19ClFN3O/c22-15-7-5-14(6-8-15)20-25-19(18-4-2-1-3-13-26(18)20)21(27)24-17-11-9-16(23)10-12-17/h5-12H,1-4,13H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.854 g/mol  logS: -6.66305  SlogP: 5.58767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409621  Sterimol/B1: 2.4975  Sterimol/B2: 3.7516  Sterimol/B3: 3.79436
  Sterimol/B4: 8.79229  Sterimol/L: 17.7776 
 
 Surface and Volume Properties
  Accessible surface: 620.279  Positive charged surface: 344.689  Negative charged surface: 275.589  Volume: 347.125
  Hydrophobic surface: 576.245  Hydrophilic surface: 44.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.