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


NCID-ZINC04692054

MMsINC code: MMs02393688

Type: Neutral
Formula: C35H44N2O7
SMILES:   O(C)C1C(C2C(CC1OC(=O)c1c(cc(OCCC)cc1C)C)CN1C(C2)c2[nH]c3cc(O
C)ccc3c2CC1)C(OC)=O
InChI:   InChI=1/C35H44N2O7/c1-7-12-43-23-13-19(2)30(20(3)14-23)35(39)44-29-15-21-18-37-11-10-25-24-9-8-22(40-4)16-27(24)36-32(25)28(37)17-26(21)31(33(29)41-5)34(38)42-6/h8-9,13-14,16,21,26,28-29,31,33,36H,7,10-12,15,17-18H2,1-6H3/t21-,26+,28-,29-,31+,33+/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)=657.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.744 g/mol  logS: -6.79784  SlogP: 5.64641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138555  Sterimol/B1: 2.51943  Sterimol/B2: 2.89442  Sterimol/B3: 6.61721
  Sterimol/B4: 14.5285  Sterimol/L: 20.0771 
 
 Surface and Volume Properties
  Accessible surface: 867.72  Positive charged surface: 658.418  Negative charged surface: 203.85  Volume: 578.375
  Hydrophobic surface: 776.139  Hydrophilic surface: 91.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02393689
NCID-ZINC04692054