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PUBCHEM-ZINC06565798

 MMsINC code: MMs03800931
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CC/C(/O)=C\1/C(=N)CCCC/1=O
InChI:   InChI=1/C22H22N2O4/c23-15-7-4-8-17(25)21(15)18(26)10-9-16-22-19(27)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14,23,26H,4,7-12H2/b21-18-,23-15+/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.49605  SlogP: 4.10471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444595  Sterimol/B1: 3.34509  Sterimol/B2: 3.40982  Sterimol/B3: 3.55188
  Sterimol/B4: 7.04115  Sterimol/L: 18.3502 
 
 Surface and Volume Properties
  Accessible surface: 621.779  Positive charged surface: 376.534  Negative charged surface: 245.246  Volume: 354.625
  Hydrophobic surface: 493.694  Hydrophilic surface: 128.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03800927
PUBCHEM-ZINC06565798