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COMGENEX-ZINC06712527

 MMsINC code: MMs01191925
Type: Ionized
Formula: C20H20FN4O3-
SMILES:   Fc1cc(NC(=O)NCc2nc3cc(ccc3n2CC(C)C)C(=O)[O-])ccc1
InChI:   InChI=1/C20H21FN4O3/c1-12(2)11-25-17-7-6-13(19(26)27)8-16(17)24-18(25)10-22-20(28)23-15-5-3-4-14(21)9-15/h3-9,12H,10-11H2,1-2H3,(H,26,27)(H2,22,23,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.403 g/mol  logS: -4.5972  SlogP: 3.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255343  Sterimol/B1: 2.14755  Sterimol/B2: 3.01738  Sterimol/B3: 3.69756
  Sterimol/B4: 11.4048  Sterimol/L: 18.5802 
 
 Surface and Volume Properties
  Accessible surface: 649.467  Positive charged surface: 354.946  Negative charged surface: 294.522  Volume: 354.375
  Hydrophobic surface: 440.796  Hydrophilic surface: 208.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01191924
COMGENEX-ZINC06712527