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PUBCHEM-ZINC06565708

 MMsINC code: MMs03800711
Type: Tautomer
Formula: C24H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC/C(/O)=C/1\C(=N\CCc2ccccc2)\CCCC\1=O
InChI:   InChI=1/C24H26N2O4/c27-19-9-4-8-17(25-15-14-16-6-2-1-3-7-16)23(19)21(29)13-12-18-24-20(28)10-5-11-22(24)30-26-18/h1-3,6-7,29H,4-5,8-15H2/b23-21+,25-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -3.71727  SlogP: 4.37491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0235037  Sterimol/B1: 3.10966  Sterimol/B2: 3.52494  Sterimol/B3: 4.67101
  Sterimol/B4: 4.85689  Sterimol/L: 21.0486 
 
 Surface and Volume Properties
  Accessible surface: 682.991  Positive charged surface: 445.886  Negative charged surface: 237.105  Volume: 395.25
  Hydrophobic surface: 574.413  Hydrophilic surface: 108.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03800708
PUBCHEM-ZINC06565708