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CHEMBRIDGE-ZINC01109519

 MMsINC code: MMs00661328
Type: Tautomer
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)=104.075 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: 0.155044  Sterimol/B1: 4.25227  Sterimol/B2: 4.5446  Sterimol/B3: 5.87296
  Sterimol/B4: 6.33686  Sterimol/L: 17.7329 
 
 Surface and Volume Properties
  Accessible surface: 626.944  Positive charged surface: 382.437  Negative charged surface: 244.507  Volume: 380.125
  Hydrophobic surface: 500.966  Hydrophilic surface: 125.978
 
 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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Parent related molecule:


MMs00661327
CHEMBRIDGE-ZINC01109519