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PUBCHEM-ZINC06310480

 MMsINC code: MMs03669706
Type: Neutral
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)=83.6124 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: 0.0735557  Sterimol/B1: 2.51935  Sterimol/B2: 2.95835  Sterimol/B3: 4.30055
  Sterimol/B4: 11.8845  Sterimol/L: 15.3477 
 
 Surface and Volume Properties
  Accessible surface: 656.842  Positive charged surface: 441.787  Negative charged surface: 215.055  Volume: 384
  Hydrophobic surface: 494.592  Hydrophilic surface: 162.25
 
 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


MMs03669707
PUBCHEM-ZINC06310480