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


ASINEX-ZINC04911614

 MMsINC code: MMs00403866
Type: Ionized
Formula: C20H27N6O3+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)C)N1CC[NH+](CC1)Cc1ccccc1)C
InChI:   InChI=1/C20H26N6O3/c1-14(27)12-26-16-17(23(2)20(29)22-18(16)28)21-19(26)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,28,29)/p+1/t14-/m1/s1

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)=31.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -3.23838  SlogP: 0.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835299  Sterimol/B1: 2.07687  Sterimol/B2: 3.72619  Sterimol/B3: 4.68629
  Sterimol/B4: 9.69969  Sterimol/L: 18.0235 
 
 Surface and Volume Properties
  Accessible surface: 651.483  Positive charged surface: 473.395  Negative charged surface: 178.088  Volume: 382.875
  Hydrophobic surface: 448.398  Hydrophilic surface: 203.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00403865
ASINEX-ZINC04911614