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PUBCHEM-ZINC06565788

 MMsINC code: MMs03800888
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1C(=N)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C22H22N2O4/c23-15-11-14(13-5-2-1-3-6-13)12-19(27)21(15)18(26)10-9-16-22-17(25)7-4-8-20(22)28-24-16/h1-3,5-6,14,21,23H,4,7-12H2/b23-15+/t14-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.39439  SlogP: 3.47791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476896  Sterimol/B1: 2.90004  Sterimol/B2: 3.54295  Sterimol/B3: 4.10032
  Sterimol/B4: 6.28228  Sterimol/L: 19.6202 
 
 Surface and Volume Properties
  Accessible surface: 633.301  Positive charged surface: 388.069  Negative charged surface: 245.232  Volume: 356
  Hydrophobic surface: 487.945  Hydrophilic surface: 145.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03800891
PUBCHEM-ZINC06565788


MMs03800889
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MMs03800892
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MMs03800890
PUBCHEM-ZINC06565788