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PUBCHEM-ZINC06565789

 MMsINC code: MMs03800896
Type: Tautomer
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CC/C(/O)=C\1/C(=N/CCO)/CC(CC/1=O)c1ccccc1
InChI:   InChI=1/C24H26N2O5/c27-12-11-25-18-13-16(15-5-2-1-3-6-15)14-21(30)23(18)20(29)10-9-17-24-19(28)7-4-8-22(24)31-26-17/h1-3,5-6,16,27,29H,4,7-14H2/b23-20-,25-18+/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -3.18752  SlogP: 3.51824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0688601  Sterimol/B1: 3.11351  Sterimol/B2: 4.99005  Sterimol/B3: 5.49931
  Sterimol/B4: 5.6958  Sterimol/L: 19.589 
 
 Surface and Volume Properties
  Accessible surface: 676.165  Positive charged surface: 449.428  Negative charged surface: 226.737  Volume: 401.375
  Hydrophobic surface: 525.677  Hydrophilic surface: 150.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03800893
PUBCHEM-ZINC06565789