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PUBCHEM-ZINC06309965

 MMsINC code: MMs03669612
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/CCCCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-2-3-4-5-14-23-15(21-17(25)8-6-9-18(21)26)12-13-16-22-19(27)10-7-11-20(22)28-24-16/h21H,2-14H2,1H3/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 4.08574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738515  Sterimol/B1: 2.6279  Sterimol/B2: 4.47384  Sterimol/B3: 5.54298
  Sterimol/B4: 9.24724  Sterimol/L: 16.3885 
 
 Surface and Volume Properties
  Accessible surface: 685.2  Positive charged surface: 479.468  Negative charged surface: 205.732  Volume: 382.625
  Hydrophobic surface: 554.952  Hydrophilic surface: 130.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03669613
PUBCHEM-ZINC06309965