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CHEMBLOCK-ZINC01429804

 MMsINC code: MMs00523065
Type: Neutral
Formula: C23H20FN3O2
SMILES:   Fc1ccc(OCC(=O)Nc2n(nc(c2)C)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H20FN3O2/c1-16-13-22(25-23(28)15-29-20-11-9-19(24)10-12-20)27(26-16)14-18-7-4-6-17-5-2-3-8-21(17)18/h2-13H,14-15H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.43 g/mol  logS: -6.32715  SlogP: 4.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454556  Sterimol/B1: 2.28446  Sterimol/B2: 2.55523  Sterimol/B3: 4.54803
  Sterimol/B4: 9.78628  Sterimol/L: 19.4478 
 
 Surface and Volume Properties
  Accessible surface: 670.872  Positive charged surface: 368.88  Negative charged surface: 292.021  Volume: 370
  Hydrophobic surface: 612.515  Hydrophilic surface: 58.357
 
 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.