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NCID-ZINC05811228

 MMsINC code: MMs02500654
Type: Neutral
Formula: C35H40N2O9
SMILES:   O(C)c1c(C)c(OC)c(OC)cc1\C=C/1\N(Cc2ccccc2)C(=O)C2N(C\1c1c(C2
)c(OC)c(C)c(OC)c1OC)C(OC)=O
InChI:   InChI=1/C35H40N2O9/c1-19-29(41-4)22(16-26(40-3)31(19)43-6)15-24-28-27-23(30(42-5)20(2)32(44-7)33(27)45-8)17-25(37(28)35(39)46-9)34(38)36(24)18-21-13-11-10-12-14-21/h10-16,25,28H,17-18H2,1-9H3/b24-15+/t25-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.71 g/mol  logS: -6.63152  SlogP: 5.83461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312166  Sterimol/B1: 2.32851  Sterimol/B2: 5.17851  Sterimol/B3: 6.06956
  Sterimol/B4: 12.0753  Sterimol/L: 16.6326 
 
 Surface and Volume Properties
  Accessible surface: 768.538  Positive charged surface: 608.076  Negative charged surface: 160.462  Volume: 595.625
  Hydrophobic surface: 693.129  Hydrophilic surface: 75.409
 
 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: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.