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PUBCHEM-ZINC06308039

 MMsINC code: MMs03668948
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCO)/CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O5/c1-20(2)10-13(21-8-9-23)18(16(26)11-20)15(25)7-6-12-19-14(24)4-3-5-17(19)27-22-12/h18,23H,3-11H2,1-2H3/b21-13-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=78.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.61414  SlogP: 2.13384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842255  Sterimol/B1: 3.019  Sterimol/B2: 4.07561  Sterimol/B3: 4.97377
  Sterimol/B4: 7.24559  Sterimol/L: 15.9145 
 
 Surface and Volume Properties
  Accessible surface: 625.698  Positive charged surface: 425.724  Negative charged surface: 199.974  Volume: 356.125
  Hydrophobic surface: 446.719  Hydrophilic surface: 178.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03668949
PUBCHEM-ZINC06308039