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COMGENEX-ZINC06689999

 MMsINC code: MMs01185214
Type: Neutral
Formula: C21H22FN3O3
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)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.62648  SlogP: 4.06537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049201  Sterimol/B1: 2.10739  Sterimol/B2: 2.4761  Sterimol/B3: 4.91195
  Sterimol/B4: 9.09665  Sterimol/L: 19.8702 
 
 Surface and Volume Properties
  Accessible surface: 649.8  Positive charged surface: 382.44  Negative charged surface: 267.36  Volume: 360.375
  Hydrophobic surface: 450.253  Hydrophilic surface: 199.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185215
COMGENEX-ZINC06689999