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IBS-ZINC01816817

 MMsINC code: MMs01776888
Type: Tautomer
Formula: C26H33N3O6
SMILES:   O(C)c1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C
)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-28(8-2)13-14-29-22(17-9-11-18(34-5)12-10-17)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,22,27,31H,7-8,13-14H2,1-6H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.91702  SlogP: 3.44234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130714  Sterimol/B1: 2.43644  Sterimol/B2: 5.2142  Sterimol/B3: 7.74951
  Sterimol/B4: 10.2681  Sterimol/L: 18.4699 
 
 Surface and Volume Properties
  Accessible surface: 797.939  Positive charged surface: 566.027  Negative charged surface: 231.912  Volume: 467.375
  Hydrophobic surface: 580.428  Hydrophilic surface: 217.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs01776887
IBS-ZINC01816817