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


COMGENEX-ZINC06689247

 MMsINC code: MMs01184353
Type: Ionized
Formula: C17H23ClN3+
SMILES:   Clc1ccccc1Cn1ccnc1C[NH2+]C1CCCCC1
InChI:   InChI=1/C17H22ClN3/c18-16-9-5-4-6-14(16)13-21-11-10-19-17(21)12-20-15-7-2-1-3-8-15/h4-6,9-11,15,20H,1-3,7-8,12-13H2/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)=24.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.845 g/mol  logS: -3.40437  SlogP: 3.5137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116081  Sterimol/B1: 2.62689  Sterimol/B2: 3.2716  Sterimol/B3: 4.38577
  Sterimol/B4: 9.18145  Sterimol/L: 13.9118 
 
 Surface and Volume Properties
  Accessible surface: 552.762  Positive charged surface: 390.008  Negative charged surface: 162.754  Volume: 309.375
  Hydrophobic surface: 502.206  Hydrophilic surface: 50.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01184351
COMGENEX-ZINC06689247