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PUBCHEM-ZINC01493878

 MMsINC code: MMs02812299
Type: Neutral
Formula: C21H16ClF3N4O3
SMILES:   Clc1ccc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1C(F)(F)F
InChI:   InChI=1/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

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Potential Energy
Epot(MMFF94)=102.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.831 g/mol  logS: -5.86651  SlogP: 5.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506417  Sterimol/B1: 1.96979  Sterimol/B2: 4.35038  Sterimol/B3: 4.40617
  Sterimol/B4: 8.90384  Sterimol/L: 19.7983 
 
 Surface and Volume Properties
  Accessible surface: 711.385  Positive charged surface: 386.946  Negative charged surface: 324.439  Volume: 380.125
  Hydrophobic surface: 487.2  Hydrophilic surface: 224.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.