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IBS-ZINC01816817

 MMsINC code: MMs01776890
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/h9-12,20,22,27H,7-8,13-14H2,1-6H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.81536  SlogP: 2.81554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143112  Sterimol/B1: 3.24203  Sterimol/B2: 4.42257  Sterimol/B3: 6.20817
  Sterimol/B4: 7.59103  Sterimol/L: 19.3505 
 
 Surface and Volume Properties
  Accessible surface: 756.252  Positive charged surface: 535.882  Negative charged surface: 220.37  Volume: 461.5
  Hydrophobic surface: 540.906  Hydrophilic surface: 215.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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