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NCID-ZINC05649082

 MMsINC code: MMs02483378
Type: Neutral
Formula: C28H40N2O6
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN2CCOCC2)(CCCC3(C)C)
C1=O
InChI:   InChI=1/C28H40N2O6/c1-16(2)17-14-18-20(23(34-6)22(17)33-5)28-9-7-8-27(3,4)25(28)24(36-26(28)32)21(18)29-19(31)15-30-10-12-35-13-11-30/h14,16,21,24-25H,7-13,15H2,1-6H3,(H,29,31)/t21-,24-,25-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.636 g/mol  logS: -6.19164  SlogP: 3.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175146  Sterimol/B1: 3.6946  Sterimol/B2: 4.863  Sterimol/B3: 4.94323
  Sterimol/B4: 8.62627  Sterimol/L: 16.7512 
 
 Surface and Volume Properties
  Accessible surface: 704.124  Positive charged surface: 565.958  Negative charged surface: 138.166  Volume: 482.625
  Hydrophobic surface: 554.931  Hydrophilic surface: 149.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.