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PUBCHEM-ZINC06391001

 MMsINC code: MMs03702723
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(CC)C)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-5-13(2)23-14-7-6-8-16(25)20(14)17(26)10-9-15-21-18(27)11-22(3,4)12-19(21)28-24-15/h13,20H,5-12H2,1-4H3/b23-14+/t13-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=80.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.67287  SlogP: 3.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060982  Sterimol/B1: 2.34033  Sterimol/B2: 4.5834  Sterimol/B3: 5.39636
  Sterimol/B4: 5.45659  Sterimol/L: 18.6926 
 
 Surface and Volume Properties
  Accessible surface: 662.074  Positive charged surface: 426.963  Negative charged surface: 235.111  Volume: 382.125
  Hydrophobic surface: 481.557  Hydrophilic surface: 180.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03702722
PUBCHEM-ZINC06391001