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COMGENEX-ZINC06690525

 MMsINC code: MMs01185943
Type: Ionized
Formula: C21H19FN3O4-
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)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.398 g/mol  logS: -4.66429  SlogP: 2.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119465  Sterimol/B1: 2.53845  Sterimol/B2: 3.30562  Sterimol/B3: 6.3931
  Sterimol/B4: 6.87223  Sterimol/L: 17.67 
 
 Surface and Volume Properties
  Accessible surface: 609.505  Positive charged surface: 341.844  Negative charged surface: 267.661  Volume: 358.25
  Hydrophobic surface: 452.743  Hydrophilic surface: 156.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01185942
COMGENEX-ZINC06690525