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PUBCHEM-ZINC06565779

 MMsINC code: MMs03800855
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=N)C1C(=O)CCCC1=O
InChI:   InChI=1/C22H22N2O4/c23-15(21-17(25)7-4-8-18(21)26)9-10-16-22-19(27)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14,21,23H,4,7-12H2/b23-15-/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8338 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: 0.0611972  Sterimol/B1: 3.0758  Sterimol/B2: 3.63049  Sterimol/B3: 4.19368
  Sterimol/B4: 6.27623  Sterimol/L: 18.4101 
 
 Surface and Volume Properties
  Accessible surface: 636.602  Positive charged surface: 381.201  Negative charged surface: 255.401  Volume: 355
  Hydrophobic surface: 478.701  Hydrophilic surface: 157.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03800856
PUBCHEM-ZINC06565779


MMs03800857
PUBCHEM-ZINC06565779