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


ASINEX-ZINC00758002

 MMsINC code: MMs00157447
Type: Ionized
Formula: C20H42N4O+2
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)CNC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C20H40N4O/c1-17(2)9-14(10-18(3,4)23-17)21-13-16(25)22-15-11-19(5,6)24-20(7,8)12-15/h14-15,21,23-24H,9-13H2,1-8H3,(H,22,25)/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)=65.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.583 g/mol  logS: -2.73759  SlogP: 0.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840462  Sterimol/B1: 2.35554  Sterimol/B2: 3.70928  Sterimol/B3: 4.89201
  Sterimol/B4: 7.37204  Sterimol/L: 16.4223 
 
 Surface and Volume Properties
  Accessible surface: 674.666  Positive charged surface: 516.55  Negative charged surface: 158.117  Volume: 397.625
  Hydrophobic surface: 470.282  Hydrophilic surface: 204.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00157446
ASINEX-ZINC00758002