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


PUBCHEM-ZINC03690897

 MMsINC code: MMs03043925
Type: Ionized
Formula: C21H30ClN4+
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2[NH+](CCCC2)CC)ccc1C
InChI:   InChI=1/C21H29ClN4/c1-3-25-13-7-5-9-19(25)20-17-8-4-6-12-23-21(17)26(24-20)16-11-10-15(2)18(22)14-16/h10-11,14,19,23H,3-9,12-13H2,1-2H3/p+1/t19-/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)=70.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.952 g/mol  logS: -4.21002  SlogP: 3.80759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173508  Sterimol/B1: 2.54502  Sterimol/B2: 3.15289  Sterimol/B3: 7.25233
  Sterimol/B4: 9.42416  Sterimol/L: 14.9336 
 
 Surface and Volume Properties
  Accessible surface: 641.979  Positive charged surface: 446.471  Negative charged surface: 195.508  Volume: 378.75
  Hydrophobic surface: 587.198  Hydrophilic surface: 54.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03043924
PUBCHEM-ZINC03690897