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PUBCHEM-ZINC06565769

 MMsINC code: MMs03800823
Type: Tautomer
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC/C(/O)=C/1\C(=N)CC(CC\1=O)c1ccccc1
InChI:   InChI=1/C22H22N2O4/c23-15-11-14(13-5-2-1-3-6-13)12-19(27)21(15)18(26)10-9-16-22-17(25)7-4-8-20(22)28-24-16/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)=99.6985 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: 0.0640294  Sterimol/B1: 2.30912  Sterimol/B2: 3.37335  Sterimol/B3: 4.26071
  Sterimol/B4: 8.49671  Sterimol/L: 16.7399 
 
 Surface and Volume Properties
  Accessible surface: 626.329  Positive charged surface: 386.205  Negative charged surface: 240.124  Volume: 356.125
  Hydrophobic surface: 473.45  Hydrophilic surface: 152.879
 
 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:


MMs03800820
PUBCHEM-ZINC06565769