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


ASINEX-ZINC00417101

 MMsINC code: MMs00131849
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1NCCC(C)C
InChI:   InChI=1/C19H22ClN3/c1-13(2)10-11-21-19-18(15-5-7-16(20)8-6-15)22-17-9-4-14(3)12-23(17)19/h4-9,12-13,21H,10-11H2,1-3H3/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)=48.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.867 g/mol  logS: -5.40489  SlogP: 4.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572462  Sterimol/B1: 2.25088  Sterimol/B2: 2.97378  Sterimol/B3: 3.11632
  Sterimol/B4: 11.7565  Sterimol/L: 14.4524 
 
 Surface and Volume Properties
  Accessible surface: 622.924  Positive charged surface: 389.375  Negative charged surface: 233.549  Volume: 336.375
  Hydrophobic surface: 514.68  Hydrophilic surface: 108.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs00131850
ASINEX-ZINC00417101