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COMGENEX-ZINC06690831

 MMsINC code: MMs01186377
Type: Neutral
Formula: C20H20FN3O3
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)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -4.56501  SlogP: 4.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129844  Sterimol/B1: 2.26285  Sterimol/B2: 3.39596  Sterimol/B3: 5.60151
  Sterimol/B4: 8.82535  Sterimol/L: 17.9329 
 
 Surface and Volume Properties
  Accessible surface: 617.791  Positive charged surface: 338.705  Negative charged surface: 279.086  Volume: 342.25
  Hydrophobic surface: 412.105  Hydrophilic surface: 205.686
 
 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


MMs01186378
COMGENEX-ZINC06690831