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COMGENEX-ZINC06690366

 MMsINC code: MMs01185711
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)C1CCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C22H22FN3O3/c23-17-7-4-14(5-8-17)13-26-19-9-6-16(22(28)29)12-18(19)25-20(26)10-11-24-21(27)15-2-1-3-15/h4-9,12,15H,1-3,10-11,13H2,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.59437  SlogP: 3.64707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562519  Sterimol/B1: 2.87317  Sterimol/B2: 4.31073  Sterimol/B3: 4.55473
  Sterimol/B4: 8.82442  Sterimol/L: 18.1316 
 
 Surface and Volume Properties
  Accessible surface: 672.864  Positive charged surface: 278.39  Negative charged surface: 226.279  Volume: 370.375
  Hydrophobic surface: 505.029  Hydrophilic surface: 167.835
 
 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


MMs01185712
COMGENEX-ZINC06690366