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COMGENEX-ZINC06690069

 MMsINC code: MMs01185304
Type: Neutral
Formula: C20H21FN4O3
SMILES:   Fc1cc(NC(=O)NCCc2nc3cc(ccc3n2C(C)C)C(O)=O)ccc1
InChI:   InChI=1/C20H21FN4O3/c1-12(2)25-17-7-6-13(19(26)27)10-16(17)24-18(25)8-9-22-20(28)23-15-5-3-4-14(21)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,26,27)(H2,22,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.411 g/mol  logS: -4.32189  SlogP: 3.91417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591284  Sterimol/B1: 2.45819  Sterimol/B2: 3.85987  Sterimol/B3: 3.96556
  Sterimol/B4: 8.4697  Sterimol/L: 20.3727 
 
 Surface and Volume Properties
  Accessible surface: 654.056  Positive charged surface: 387.292  Negative charged surface: 266.763  Volume: 355.75
  Hydrophobic surface: 430.759  Hydrophilic surface: 223.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185305
COMGENEX-ZINC06690069