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ASINEX-ZINC01378111

 MMsINC code: MMs00251536
Type: Neutral
Formula: C21H16ClF3N2O4
SMILES:   Clc1ccc(cc1)CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)C(F)(F)F
InChI:   InChI=1/C21H16ClF3N2O4/c22-15-3-1-12(2-4-15)10-27(20(29)21(23,24)25)11-14-7-13-8-17-18(31-6-5-30-17)9-16(13)26-19(14)28/h1-4,7-9H,5-6,10-11H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.816 g/mol  logS: -6.12614  SlogP: 4.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492992  Sterimol/B1: 3.0359  Sterimol/B2: 4.051  Sterimol/B3: 4.98899
  Sterimol/B4: 5.4367  Sterimol/L: 19.6561 
 
 Surface and Volume Properties
  Accessible surface: 636.797  Positive charged surface: 325.827  Negative charged surface: 310.971  Volume: 365.375
  Hydrophobic surface: 441.999  Hydrophilic surface: 194.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.