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NCID-ZINC05891234

 MMsINC code: MMs02510683
Type: Neutral
Formula: C36H36N2O6
SMILES:   O1c2c3Oc4c1cc1CCNC(Cc5cc(-c6cc(CC7N(CCc(c37)c(OC)c2OC)C)ccc6
OC)c(O)cc5)c1c4
InChI:   InChI=1/C36H36N2O6/c1-38-12-10-22-32-27(38)16-20-6-8-29(40-2)25(14-20)24-13-19(5-7-28(24)39)15-26-23-18-31-30(17-21(23)9-11-37-26)44-36(34(32)43-31)35(42-4)33(22)41-3/h5-8,13-14,17-18,26-27,37,39H,9-12,15-16H2,1-4H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=321.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.692 g/mol  logS: -8.33678  SlogP: 6.68848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586846  Sterimol/B1: 3.36754  Sterimol/B2: 3.61934  Sterimol/B3: 3.68374
  Sterimol/B4: 11.972  Sterimol/L: 17.1511 
 
 Surface and Volume Properties
  Accessible surface: 789.466  Positive charged surface: 631.937  Negative charged surface: 148.233  Volume: 550.5
  Hydrophobic surface: 722.157  Hydrophilic surface: 67.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02510684
NCID-ZINC05891234