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


CHEMDIV-ZINC04584023

 MMsINC code: MMs00938466
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C26H37NO2/c1-3-5-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-6-9-13-22)21-27-19-10-7-11-20-27/h6,8-9,12-17,25,28H,3-5,7,10-11,18-21H2,1-2H3/p+1/t25-,26-/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)=78.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.42449  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131691  Sterimol/B1: 2.39393  Sterimol/B2: 4.11892  Sterimol/B3: 4.13802
  Sterimol/B4: 11.4018  Sterimol/L: 15.6915 
 
 Surface and Volume Properties
  Accessible surface: 734.939  Positive charged surface: 554.557  Negative charged surface: 180.383  Volume: 439.125
  Hydrophobic surface: 656.403  Hydrophilic surface: 78.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00938465
CHEMDIV-ZINC04584023