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PUBCHEM-ZINC06308027

 MMsINC code: MMs03668931
Type: Neutral
Formula: C22H30N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C)(C)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H30N2O4/c1-21(2,3)23-14-11-22(4,5)12-17(27)19(14)16(26)10-9-13-20-15(25)7-6-8-18(20)28-24-13/h19H,6-12H2,1-5H3/b23-14-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=120.729 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: 0.083451  Sterimol/B1: 2.26271  Sterimol/B2: 3.13995  Sterimol/B3: 4.7621
  Sterimol/B4: 9.44831  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 641.2  Positive charged surface: 412.75  Negative charged surface: 228.45  Volume: 378.75
  Hydrophobic surface: 463.647  Hydrophilic surface: 177.553
 
 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


MMs03668932
PUBCHEM-ZINC06308027