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NCID-ZINC04958279

 MMsINC code: MMs02418481
Type: Neutral
Formula: C24H28N2O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCCCC)=O)C)C(C(OCCCC)=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C24H28N2O6/c1-5-7-11-30-23(28)15-10-9-13(3)21-18(15)26-19-16(24(29)31-12-8-6-2)17(25)20(27)14(4)22(19)32-21/h9-10H,5-8,11-12,25H2,1-4H3

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Potential Energy
Epot(MMFF94)=116.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.496 g/mol  logS: -6.73955  SlogP: 3.82962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156528  Sterimol/B1: 2.39913  Sterimol/B2: 2.76345  Sterimol/B3: 5.01782
  Sterimol/B4: 7.75877  Sterimol/L: 18.3175 
 
 Surface and Volume Properties
  Accessible surface: 691.319  Positive charged surface: 499.98  Negative charged surface: 191.34  Volume: 421
  Hydrophobic surface: 515.873  Hydrophilic surface: 175.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.