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


ASINEX-ZINC04940903

 MMsINC code: MMs00406651
Type: Ionized
Formula: C20H32N5O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C(C)(C)C)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C20H31N5O3/c1-13-9-7-8-10-24(13)12-15-21-17-16(18(27)23(6)19(28)22(17)5)25(15)11-14(26)20(2,3)4/h13H,7-12H2,1-6H3/p+1/t13-/m0/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)=-2.88703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -2.39259  SlogP: 1.6302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103013  Sterimol/B1: 3.45389  Sterimol/B2: 3.60416  Sterimol/B3: 4.49538
  Sterimol/B4: 9.3136  Sterimol/L: 14.8809 
 
 Surface and Volume Properties
  Accessible surface: 645.404  Positive charged surface: 513.979  Negative charged surface: 131.425  Volume: 393
  Hydrophobic surface: 488.037  Hydrophilic surface: 157.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00406650
ASINEX-ZINC04940903