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PUBCHEM-ZINC01353732

 MMsINC code: MMs02798847
Type: Neutral
Formula: C24H20FN3O3
SMILES:   Fc1ccc(-n2c3cc(n(c3cc2)CC(=O)N2CCc3c2cccc3)C(OC)=O)cc1
InChI:   InChI=1/C24H20FN3O3/c1-31-24(30)22-14-21-20(11-13-26(21)18-8-6-17(25)7-9-18)28(22)15-23(29)27-12-10-16-4-2-3-5-19(16)27/h2-9,11,13-14H,10,12,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.44 g/mol  logS: -4.60262  SlogP: 4.21337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944424  Sterimol/B1: 2.05445  Sterimol/B2: 4.23913  Sterimol/B3: 4.97813
  Sterimol/B4: 8.61991  Sterimol/L: 19.1512 
 
 Surface and Volume Properties
  Accessible surface: 678.299  Positive charged surface: 396.411  Negative charged surface: 281.889  Volume: 386.5
  Hydrophobic surface: 600.055  Hydrophilic surface: 78.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.