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


PUBCHEM-ZINC03690881

 MMsINC code: MMs03043917
Type: Ionized
Formula: C21H30ClN4+
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2CC[NH+](CC2)CC)ccc1C
InChI:   InChI=1/C21H29ClN4/c1-3-25-12-9-16(10-13-25)20-18-6-4-5-11-23-21(18)26(24-20)17-8-7-15(2)19(22)14-17/h7-8,14,16,23H,3-6,9-13H2,1-2H3/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)=68.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.952 g/mol  logS: -3.94428  SlogP: 3.36449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661027  Sterimol/B1: 2.78947  Sterimol/B2: 4.44565  Sterimol/B3: 4.62971
  Sterimol/B4: 8.65834  Sterimol/L: 17.5236 
 
 Surface and Volume Properties
  Accessible surface: 660.997  Positive charged surface: 470.712  Negative charged surface: 190.285  Volume: 381.125
  Hydrophobic surface: 590.939  Hydrophilic surface: 70.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03043916
PUBCHEM-ZINC03690881