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PUBCHEM-ZINC06310590

 MMsINC code: MMs03669721
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-4-5-11-23-15-12-22(2,3)13-18(27)20(15)17(26)10-9-14-21-16(25)7-6-8-19(21)28-24-14/h20H,4-13H2,1-3H3/b23-15+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 3.94164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517088  Sterimol/B1: 2.30886  Sterimol/B2: 3.02544  Sterimol/B3: 4.6176
  Sterimol/B4: 9.27632  Sterimol/L: 19.037 
 
 Surface and Volume Properties
  Accessible surface: 682.174  Positive charged surface: 457.151  Negative charged surface: 225.023  Volume: 381.375
  Hydrophobic surface: 512.611  Hydrophilic surface: 169.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03669720
PUBCHEM-ZINC06310590