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COMGENEX-ZINC06690831

 MMsINC code: MMs01186378
Type: Ionized
Formula: C20H19FN3O3-
SMILES:   Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C20H20FN3O3/c1-3-12(2)24-17-8-7-14(20(26)27)10-16(17)23-18(24)11-22-19(25)13-5-4-6-15(21)9-13/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,26,27)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.388 g/mol  logS: -4.82546  SlogP: 2.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175035  Sterimol/B1: 2.47656  Sterimol/B2: 2.67174  Sterimol/B3: 6.35004
  Sterimol/B4: 7.93514  Sterimol/L: 16.7861 
 
 Surface and Volume Properties
  Accessible surface: 594.857  Positive charged surface: 311.838  Negative charged surface: 283.019  Volume: 343.375
  Hydrophobic surface: 404.459  Hydrophilic surface: 190.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01186377
COMGENEX-ZINC06690831