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


ASINEX-ZINC04858559

 MMsINC code: MMs00386203
Type: Ionized
Formula: C22H35N4O2+
SMILES:   O=C(NC1CC[NH+](CC1)CC(=O)Nc1ccc(N(C)C)cc1)C1CCCCC1
InChI:   InChI=1/C22H34N4O2/c1-25(2)20-10-8-18(9-11-20)23-21(27)16-26-14-12-19(13-15-26)24-22(28)17-6-4-3-5-7-17/h8-11,17,19H,3-7,12-16H2,1-2H3,(H,23,27)(H,24,28)/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)=52.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.96735  SlogP: 1.4349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292902  Sterimol/B1: 2.18176  Sterimol/B2: 2.99011  Sterimol/B3: 4.19536
  Sterimol/B4: 8.02683  Sterimol/L: 22.646 
 
 Surface and Volume Properties
  Accessible surface: 731.025  Positive charged surface: 593.067  Negative charged surface: 137.959  Volume: 409.125
  Hydrophobic surface: 635.519  Hydrophilic surface: 95.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00386202
ASINEX-ZINC04858559