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COMGENEX-ZINC06690524

 MMsINC code: MMs01185940
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1ccccc1C(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
InChI:   InChI=1/C21H20FN3O4/c22-16-6-2-1-5-15(16)20(26)23-11-19-24-17-10-13(21(27)28)7-8-18(17)25(19)12-14-4-3-9-29-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,23,26)(H,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -4.40384  SlogP: 3.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148386  Sterimol/B1: 2.50546  Sterimol/B2: 4.02649  Sterimol/B3: 6.38309
  Sterimol/B4: 7.49374  Sterimol/L: 17.9637 
 
 Surface and Volume Properties
  Accessible surface: 642.121  Positive charged surface: 391.122  Negative charged surface: 250.999  Volume: 361.375
  Hydrophobic surface: 480.909  Hydrophilic surface: 161.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs01185941
COMGENEX-ZINC06690524