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


CHEMDIV-ZINC04716303

 MMsINC code: MMs00944242
Type: Ionized
Formula: C24H34NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO3/c1-3-14-24(26,21-10-12-22(13-11-21)28-4-2)23(20-8-6-5-7-9-20)19-25-15-17-27-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/p+1/t23-,24+/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)=108.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.4466  SlogP: 3.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151384  Sterimol/B1: 2.19551  Sterimol/B2: 4.64773  Sterimol/B3: 5.06833
  Sterimol/B4: 11.3151  Sterimol/L: 17.9334 
 
 Surface and Volume Properties
  Accessible surface: 693.789  Positive charged surface: 528.586  Negative charged surface: 165.203  Volume: 414.25
  Hydrophobic surface: 597.891  Hydrophilic surface: 95.898
 
 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:


MMs00944241
CHEMDIV-ZINC04716303