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


PUBCHEM-ZINC04489429

MMsINC code: MMs03125704

Type: Ionized
Formula: C26H40ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)C[NH2+]C12CC3(CC(C1)(CC(C3)C
2)C)C
InChI:   InChI=1/C26H39ClN2O3/c1-23(2,3)29-21(30)13-32-22-19(27)7-17(8-20(22)31-6)12-28-26-11-18-9-24(4,15-26)14-25(5,10-18)16-26/h7-8,18,28H,9-16H2,1-6H3,(H,29,30)/p+1/t18-,24+,25-,26-

Download   format file 
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)=112.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.07 g/mol  logS: -6.94716  SlogP: 4.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513873  Sterimol/B1: 2.87013  Sterimol/B2: 3.56754  Sterimol/B3: 6.01721
  Sterimol/B4: 7.04106  Sterimol/L: 21.2473 
 
 Surface and Volume Properties
  Accessible surface: 787.408  Positive charged surface: 585.305  Negative charged surface: 202.103  Volume: 471.25
  Hydrophobic surface: 646.431  Hydrophilic surface: 140.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

  search links for this molecule:  
   
Parent related molecule:


MMs03125703
PUBCHEM-ZINC04489429