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PUBCHEM-ZINC06310482

 MMsINC code: MMs03669708
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/CCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-2-3-12-21-13(19-15(23)6-4-7-16(19)24)10-11-14-20-17(25)8-5-9-18(20)26-22-14/h19H,2-12H2,1H3/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.83044  SlogP: 3.30554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862859  Sterimol/B1: 2.5122  Sterimol/B2: 2.65204  Sterimol/B3: 4.47394
  Sterimol/B4: 11.8534  Sterimol/L: 14.3758 
 
 Surface and Volume Properties
  Accessible surface: 619.618  Positive charged surface: 424.434  Negative charged surface: 195.184  Volume: 347
  Hydrophobic surface: 490.693  Hydrophilic surface: 128.925
 
 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


MMs03669709
PUBCHEM-ZINC06310482