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PUBCHEM-ZINC06310469

 MMsINC code: MMs03669696
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCCC)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-4-5-11-23-14(20-17(26)12-22(2,3)13-18(20)27)9-10-15-21-16(25)7-6-8-19(21)28-24-15/h20H,4-13H2,1-3H3/b23-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.86088  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991754  Sterimol/B1: 2.40842  Sterimol/B2: 3.67133  Sterimol/B3: 4.47675
  Sterimol/B4: 11.4898  Sterimol/L: 16.7044 
 
 Surface and Volume Properties
  Accessible surface: 674.218  Positive charged surface: 458.663  Negative charged surface: 215.555  Volume: 383
  Hydrophobic surface: 511.45  Hydrophilic surface: 162.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03669697
PUBCHEM-ZINC06310469