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


ASINEX-ZINC00157738

 MMsINC code: MMs00083200
Type: Ionized
Formula: C18H28N4O2+2
SMILES:   O=C(N1CC[NH+](CC1)C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C18H26N4O2/c1-19-7-11-21(12-8-19)17(23)15-3-5-16(6-4-15)18(24)22-13-9-20(2)10-14-22/h3-6H,7-14H2,1-2H3/p+2

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)=112.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.448 g/mol  logS: -1.50984  SlogP: -2.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541596  Sterimol/B1: 2.35656  Sterimol/B2: 3.45312  Sterimol/B3: 4.0869
  Sterimol/B4: 7.19142  Sterimol/L: 17.1795 
 
 Surface and Volume Properties
  Accessible surface: 611.149  Positive charged surface: 516.692  Negative charged surface: 94.4577  Volume: 342.25
  Hydrophobic surface: 455.498  Hydrophilic surface: 155.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00083199
ASINEX-ZINC00157738