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PUBCHEM-ZINC06308594

 MMsINC code: MMs03669282
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(C)(C)C)/CCCC1=O
InChI:   InChI=1/C22H30N2O4/c1-21(2,3)23-13-7-6-8-15(25)19(13)16(26)10-9-14-20-17(27)11-22(4,5)12-18(20)28-24-14/h19H,6-12H2,1-5H3/b23-13+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=127.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.79831  SlogP: 3.94004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748141  Sterimol/B1: 3.05999  Sterimol/B2: 4.25588  Sterimol/B3: 5.04032
  Sterimol/B4: 6.55708  Sterimol/L: 17.1874 
 
 Surface and Volume Properties
  Accessible surface: 659.414  Positive charged surface: 427.653  Negative charged surface: 231.76  Volume: 380
  Hydrophobic surface: 470.082  Hydrophilic surface: 189.332
 
 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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Ions/Tautomers related molecules


MMs03669283
PUBCHEM-ZINC06308594