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COMGENEX-ZINC06722000

 MMsINC code: MMs01192660
Type: Neutral
Formula: C23H19FN4O3
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1Cc1ccncc1)C(O)=O
InChI:   InChI=1/C23H19FN4O3/c24-18-3-1-2-16(12-18)22(29)26-11-8-21-27-19-13-17(23(30)31)4-5-20(19)28(21)14-15-6-9-25-10-7-15/h1-7,9-10,12-13H,8,11,14H2,(H,26,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.428 g/mol  logS: -4.28005  SlogP: 3.55577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454766  Sterimol/B1: 2.93412  Sterimol/B2: 4.07413  Sterimol/B3: 4.28047
  Sterimol/B4: 8.03597  Sterimol/L: 19.912 
 
 Surface and Volume Properties
  Accessible surface: 684.191  Positive charged surface: 404.171  Negative charged surface: 280.02  Volume: 383.5
  Hydrophobic surface: 498.051  Hydrophilic surface: 186.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01192661
COMGENEX-ZINC06722000