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IBS-ZINC01109518

 MMsINC code: MMs01761415
Type: Neutral
Formula: C24H19FN2O4
SMILES:   Fc1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H19FN2O4/c1-31-19-9-3-7-17(12-19)22(28)20-21(16-6-2-8-18(25)11-16)27(24(30)23(20)29)14-15-5-4-10-26-13-15/h2-13,20-21H,14H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.61606  SlogP: 3.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828254  Sterimol/B1: 3.38358  Sterimol/B2: 4.65004  Sterimol/B3: 5.28542
  Sterimol/B4: 5.47275  Sterimol/L: 18.3982 
 
 Surface and Volume Properties
  Accessible surface: 622.815  Positive charged surface: 378.042  Negative charged surface: 244.773  Volume: 377.25
  Hydrophobic surface: 490.699  Hydrophilic surface: 132.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.