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


CHEMDIV-ZINC01017628

 MMsINC code: MMs00861539
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-10-9-18(12-19(20)21)28-14-17(25)13-24-11-7-6-8-15(24)2/h9-10,12,15,17,25H,5-8,11,13-14H2,1-4H3/p+1/t15-,17-/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)=60.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.39382  SlogP: 2.21962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301315  Sterimol/B1: 2.51563  Sterimol/B2: 3.22931  Sterimol/B3: 4.20037
  Sterimol/B4: 9.56927  Sterimol/L: 19.096 
 
 Surface and Volume Properties
  Accessible surface: 711.992  Positive charged surface: 540.239  Negative charged surface: 166.537  Volume: 400.75
  Hydrophobic surface: 596.533  Hydrophilic surface: 115.459
 
 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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00861538
CHEMDIV-ZINC01017628