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PUBCHEM-ZINC05846620

 MMsINC code: MMs03414021
Type: Neutral
Formula: C24H28N2O5
SMILES:   Oc1c2c(c(C)c(C)c1C)C(=O)c1c(c(O)c(NC(=O)CCN(CC)CC)cc1)C2=O
InChI:   InChI=1/C24H28N2O5/c1-6-26(7-2)11-10-17(27)25-16-9-8-15-19(23(16)30)24(31)20-18(22(15)29)13(4)12(3)14(5)21(20)28/h8-9,28,30H,6-7,10-11H2,1-5H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.90573  SlogP: 3.46886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337979  Sterimol/B1: 2.5413  Sterimol/B2: 3.87794  Sterimol/B3: 5.48627
  Sterimol/B4: 5.84299  Sterimol/L: 20.8051 
 
 Surface and Volume Properties
  Accessible surface: 708.165  Positive charged surface: 484.347  Negative charged surface: 223.818  Volume: 403.125
  Hydrophobic surface: 499.051  Hydrophilic surface: 209.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03414022
PUBCHEM-ZINC05846620