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


CHEMBRIDGE-ZINC02451779

 MMsINC code: MMs00709322
Type: Ionized
Formula: C21H29N2O4+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O4/c1-25-18-6-5-7-19(14-18)27-16-17(24)15-22-10-12-23(13-11-22)20-8-3-4-9-21(20)26-2/h3-9,14,17,24H,10-13,15-16H2,1-2H3/p+1/t17-/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)=135.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -3.07757  SlogP: 0.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466626  Sterimol/B1: 2.4714  Sterimol/B2: 4.14742  Sterimol/B3: 5.37774
  Sterimol/B4: 5.81341  Sterimol/L: 21.946 
 
 Surface and Volume Properties
  Accessible surface: 686.391  Positive charged surface: 537.374  Negative charged surface: 149.018  Volume: 377.75
  Hydrophobic surface: 616.026  Hydrophilic surface: 70.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00709321
CHEMBRIDGE-ZINC02451779