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


ASINEX-ZINC04230817

 MMsINC code: MMs00320250
Type: Neutral
Formula: C23H31ClN5+
SMILES:   Clc1ccccc1C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C23H30ClN5/c1-17(2)21(22-25-26-27-29(22)23(3,4)5)28(15-18-11-7-6-8-12-18)16-19-13-9-10-14-20(19)24/h6-14,17,21H,15-16H2,1-5H3/p+1/t21-/m0/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)=64.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.989 g/mol  logS: -4.89082  SlogP: 5.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307425  Sterimol/B1: 2.12944  Sterimol/B2: 3.90179  Sterimol/B3: 7.62073
  Sterimol/B4: 8.53379  Sterimol/L: 15.2767 
 
 Surface and Volume Properties
  Accessible surface: 626.401  Positive charged surface: 362.095  Negative charged surface: 235.487  Volume: 425.875
  Hydrophobic surface: 540.263  Hydrophilic surface: 86.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00320251
ASINEX-ZINC04230817