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


ENAMINE-ZINC06653762

 MMsINC code: MMs01693888
Type: Ionized
Formula: C20H22ClN4O+
SMILES:   Clc1nc2cc(OC)ccc2cc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H21ClN4O/c1-26-17-6-5-15-12-16(20(21)23-18(15)13-17)14-24-8-10-25(11-9-24)19-4-2-3-7-22-19/h2-7,12-13H,8-11,14H2,1H3/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)=93.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.876 g/mol  logS: -3.84012  SlogP: 2.4633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493858  Sterimol/B1: 3.4081  Sterimol/B2: 3.77428  Sterimol/B3: 4.08257
  Sterimol/B4: 6.28309  Sterimol/L: 20.4211 
 
 Surface and Volume Properties
  Accessible surface: 639.27  Positive charged surface: 441.112  Negative charged surface: 192.512  Volume: 357
  Hydrophobic surface: 564.454  Hydrophilic surface: 74.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01693887
ENAMINE-ZINC06653762