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


PUBCHEM-ZINC05318034

 MMsINC code: MMs03238939
Type: Ionized
Formula: C21H30N3O+
SMILES:   O1CC[NH+](CC1)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,13-16H2,1-4H3/p+1

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)=105.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -3.14614  SlogP: 1.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144652  Sterimol/B1: 2.16844  Sterimol/B2: 3.11242  Sterimol/B3: 4.57709
  Sterimol/B4: 9.94466  Sterimol/L: 15.514 
 
 Surface and Volume Properties
  Accessible surface: 642.38  Positive charged surface: 549.608  Negative charged surface: 92.7718  Volume: 371.75
  Hydrophobic surface: 616.792  Hydrophilic surface: 25.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03238938
PUBCHEM-ZINC05318034