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


PUBCHEM-ZINC03702255

 MMsINC code: MMs03049246
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1NCCc2c1ccc(OCCN(CC)CC)c2
InChI:   InChI=1/C26H38N2O3/c1-6-28(7-2)14-15-30-22-9-10-23-20(16-22)12-13-27-26(23)21-8-11-24(25(17-21)29-5)31-18-19(3)4/h8-11,16-17,19,26-27H,6-7,12-15,18H2,1-5H3/t26-/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)=133.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -4.51135  SlogP: 4.78117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114748  Sterimol/B1: 2.78525  Sterimol/B2: 5.11798  Sterimol/B3: 5.26679
  Sterimol/B4: 10.2928  Sterimol/L: 19.9228 
 
 Surface and Volume Properties
  Accessible surface: 797.3  Positive charged surface: 615.191  Negative charged surface: 182.11  Volume: 450.5
  Hydrophobic surface: 684.738  Hydrophilic surface: 112.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03049247
PUBCHEM-ZINC03702255