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


NCID-ZINC04782910

 MMsINC code: MMs02405379
Type: Ionized
Formula: C38H46N2O6+2
SMILES:   O(c1cc(ccc1O)CC1[NH+](CCc2c1cc(OC)c(OC)c2)C)c1ccc(cc1)CC1[NH
+](CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/t31-,32+/m0/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)=190.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 626.794 g/mol  logS: -6.72776  SlogP: 4.11898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101337  Sterimol/B1: 2.25804  Sterimol/B2: 4.46422  Sterimol/B3: 7.16781
  Sterimol/B4: 10.4219  Sterimol/L: 22.6631 
 
 Surface and Volume Properties
  Accessible surface: 983.477  Positive charged surface: 815.204  Negative charged surface: 168.273  Volume: 630.125
  Hydrophobic surface: 858.033  Hydrophilic surface: 125.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02405378
NCID-ZINC04782910