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CHEMDIV-ZINC04760820

 MMsINC code: MMs00948333
Type: Neutral
Formula: C24H20FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC
InChI:   InChI=1/C24H20FN3O2/c1-30-22-9-5-4-8-21(22)28-23-19-7-3-2-6-18(19)20(15-26-23)24(29)27-14-16-10-12-17(25)13-11-16/h2-13,15H,14H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.441 g/mol  logS: -6.19559  SlogP: 5.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411243  Sterimol/B1: 2.78251  Sterimol/B2: 4.53271  Sterimol/B3: 5.08058
  Sterimol/B4: 8.43614  Sterimol/L: 17.9945 
 
 Surface and Volume Properties
  Accessible surface: 684.122  Positive charged surface: 416.874  Negative charged surface: 256.454  Volume: 378.875
  Hydrophobic surface: 621.397  Hydrophilic surface: 62.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.