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COMGENEX-ZINC06689999

 MMsINC code: MMs01185215
Type: Ionized
Formula: C21H21FN3O3-
SMILES:   Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O3/c1-3-13(2)25-18-9-8-15(21(27)28)10-17(18)24-19(25)12-23-20(26)11-14-6-4-5-7-16(14)22/h4-10,13H,3,11-12H2,1-2H3,(H,23,26)(H,27,28)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.415 g/mol  logS: -4.88693  SlogP: 2.73067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102431  Sterimol/B1: 2.26308  Sterimol/B2: 2.55533  Sterimol/B3: 5.50772
  Sterimol/B4: 9.88201  Sterimol/L: 17.3705 
 
 Surface and Volume Properties
  Accessible surface: 635.347  Positive charged surface: 338.634  Negative charged surface: 296.714  Volume: 362.375
  Hydrophobic surface: 447.763  Hydrophilic surface: 187.584
 
 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:


MMs01185214
COMGENEX-ZINC06689999