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COMGENEX-ZINC06721998

 MMsINC code: MMs01192656
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1C1CC1)C(O)=O
InChI:   InChI=1/C20H18FN3O3/c21-14-3-1-2-12(10-14)19(25)22-9-8-18-23-16-11-13(20(26)27)4-7-17(16)24(18)15-5-6-15/h1-4,7,10-11,15H,5-6,8-9H2,(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.32267  SlogP: 3.27647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457541  Sterimol/B1: 2.68434  Sterimol/B2: 3.89132  Sterimol/B3: 4.67011
  Sterimol/B4: 6.51136  Sterimol/L: 20.1123 
 
 Surface and Volume Properties
  Accessible surface: 621.476  Positive charged surface: 350.279  Negative charged surface: 271.197  Volume: 336.875
  Hydrophobic surface: 433.047  Hydrophilic surface: 188.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01192657
COMGENEX-ZINC06721998