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PUBCHEM-ZINC06302388

MMsINC code: MMs03667704

Type: Tautomer
Formula: C28H34N2O7
SMILES:   O1CCN(CC1)CCCN1C(C(C(=O)c2cc(C)c(OC)cc2)C(=O)C1=O)c1ccc(OC)c
c1OC
InChI:   InChI=1/C28H34N2O7/c1-18-16-19(6-9-22(18)35-3)26(31)24-25(21-8-7-20(34-2)17-23(21)36-4)30(28(33)27(24)32)11-5-10-29-12-14-37-15-13-29/h6-9,16-17,24-25H,5,10-15H2,1-4H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.587 g/mol  logS: -4.46369  SlogP: 2.79012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115425  Sterimol/B1: 2.26643  Sterimol/B2: 3.88067  Sterimol/B3: 6.68121
  Sterimol/B4: 13.2693  Sterimol/L: 20.6459 
 
 Surface and Volume Properties
  Accessible surface: 833.818  Positive charged surface: 638.382  Negative charged surface: 195.436  Volume: 488.625
  Hydrophobic surface: 710.471  Hydrophilic surface: 123.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0

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MMs03667703
PUBCHEM-ZINC06302388