logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06017976

 MMsINC code: MMs02517312
Type: Neutral
Formula: C38H44N2O6
SMILES:   O(c1cc(ccc1O)CC1N(CCc2c1cc(OC)c(OC)c2)C)c1cc2c(cc1OC)CCN(C)C
2Cc1ccc(OC)cc1
InChI:   InChI=1/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=257.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 624.778 g/mol  logS: -6.77654  SlogP: 6.95318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301526  Sterimol/B1: 3.37354  Sterimol/B2: 6.19216  Sterimol/B3: 6.48919
  Sterimol/B4: 9.36321  Sterimol/L: 17.1101 
 
 Surface and Volume Properties
  Accessible surface: 870.778  Positive charged surface: 698.79  Negative charged surface: 171.988  Volume: 612.75
  Hydrophobic surface: 789.223  Hydrophilic surface: 81.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02517313
NCID-ZINC06017976