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


COMGENEX-ZINC00320226

 MMsINC code: MMs01121826
Type: Neutral
Formula: C18H21ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-8-9-22-15(10-12)20-16(17(22)21-18(2,3)4)13-6-5-7-14(19)11-13/h5-11,21H,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)=53.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -5.14055  SlogP: 4.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119442  Sterimol/B1: 3.65003  Sterimol/B2: 3.91987  Sterimol/B3: 4.81481
  Sterimol/B4: 6.60125  Sterimol/L: 14.3286 
 
 Surface and Volume Properties
  Accessible surface: 555.257  Positive charged surface: 340.742  Negative charged surface: 214.516  Volume: 317.375
  Hydrophobic surface: 453.859  Hydrophilic surface: 101.398
 
 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


MMs01121827
COMGENEX-ZINC00320226