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


IBS-ZINC05477643

 MMsINC code: MMs01951047
Type: Ionized
Formula: C26H40NO3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]CCC(CCC(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C26H39NO3/c1-19(2)7-9-23(22-10-12-24(13-11-22)30-20(3)4)15-16-27-18-21-8-14-25(28-5)26(17-21)29-6/h8,10-14,17,19-20,23,27H,7,9,15-16,18H2,1-6H3/p+1/t23-/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)=85.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.61 g/mol  logS: -6.51379  SlogP: 5.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686335  Sterimol/B1: 3.1004  Sterimol/B2: 4.60206  Sterimol/B3: 4.6134
  Sterimol/B4: 11.7228  Sterimol/L: 20.9974 
 
 Surface and Volume Properties
  Accessible surface: 840.032  Positive charged surface: 659.593  Negative charged surface: 180.439  Volume: 458.75
  Hydrophobic surface: 714.023  Hydrophilic surface: 126.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01951046
IBS-ZINC05477643