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COMGENEX-ZINC06712851

 MMsINC code: MMs01192121
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1C(C)C)C(O)=O
InChI:   InChI=1/C21H22FN3O3/c1-13(2)25-18-8-7-15(21(27)28)11-17(18)24-19(25)9-10-23-20(26)12-14-5-3-4-6-16(14)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.48618  SlogP: 3.45134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699869  Sterimol/B1: 2.5127  Sterimol/B2: 3.41812  Sterimol/B3: 4.71922
  Sterimol/B4: 8.57341  Sterimol/L: 19.7279 
 
 Surface and Volume Properties
  Accessible surface: 666.262  Positive charged surface: 398.984  Negative charged surface: 267.278  Volume: 361.375
  Hydrophobic surface: 461.921  Hydrophilic surface: 204.341
 
 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


MMs01192122
COMGENEX-ZINC06712851