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CHEMDIV-ZINC04928672

 MMsINC code: MMs00969066
Type: Neutral
Formula: C24H16FN3O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)-c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H16FN3O3/c25-17-10-6-15(7-11-17)22-19-20(14-4-2-1-3-5-14)26-27-21(19)23(29)28(22)18-12-8-16(9-13-18)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.408 g/mol  logS: -6.3877  SlogP: 4.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115754  Sterimol/B1: 2.96695  Sterimol/B2: 4.21793  Sterimol/B3: 6.22383
  Sterimol/B4: 6.95209  Sterimol/L: 17.3386 
 
 Surface and Volume Properties
  Accessible surface: 625.956  Positive charged surface: 322.767  Negative charged surface: 303.189  Volume: 370.25
  Hydrophobic surface: 425.817  Hydrophilic surface: 200.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00969067
CHEMDIV-ZINC04928672