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COMGENEX-ZINC06712851

 MMsINC code: MMs01192122
Type: Ionized
Formula: C21H21FN3O3-
SMILES:   Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O3/c1-13(2)25-18-8-7-15(21(27)28)11-17(18)24-19(25)9-10-23-20(26)12-14-5-3-4-6-16(14)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.415 g/mol  logS: -4.74663  SlogP: 2.11664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740284  Sterimol/B1: 2.30786  Sterimol/B2: 2.47756  Sterimol/B3: 5.91981
  Sterimol/B4: 6.73866  Sterimol/L: 19.2973 
 
 Surface and Volume Properties
  Accessible surface: 649.546  Positive charged surface: 371.035  Negative charged surface: 278.511  Volume: 362.125
  Hydrophobic surface: 467.923  Hydrophilic surface: 181.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01192121
COMGENEX-ZINC06712851