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PUBCHEM-ZINC06310480

 MMsINC code: MMs03669707
Type: Tautomer
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N\CCCC)\C1C(=O)CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-4-5-11-23-14(20-16(25)7-6-8-17(20)26)9-10-15-21-18(27)12-22(2,3)13-19(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)=88.25 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: 0.0665951  Sterimol/B1: 2.21782  Sterimol/B2: 2.92641  Sterimol/B3: 4.85971
  Sterimol/B4: 8.94112  Sterimol/L: 17.273 
 
 Surface and Volume Properties
  Accessible surface: 649.628  Positive charged surface: 433.64  Negative charged surface: 215.988  Volume: 380.75
  Hydrophobic surface: 492.198  Hydrophilic surface: 157.43
 
 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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Parent related molecule:


MMs03669706
PUBCHEM-ZINC06310480