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


ASINEX-ZINC04384189

 MMsINC code: MMs00328756
Type: Ionized
Formula: C17H27N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C17H26N6O3/c1-10-5-11(2)7-22(6-10)9-13-19-15-14(23(13)8-12(18)24)16(25)21(4)17(26)20(15)3/h10-11H,5-9H2,1-4H3,(H2,18,24)/p+1/t10-,11-/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)=-29.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.442 g/mol  logS: -1.80346  SlogP: -0.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140457  Sterimol/B1: 2.35656  Sterimol/B2: 5.25412  Sterimol/B3: 5.32373
  Sterimol/B4: 6.49626  Sterimol/L: 16.0992 
 
 Surface and Volume Properties
  Accessible surface: 584.954  Positive charged surface: 485.761  Negative charged surface: 99.1925  Volume: 349.375
  Hydrophobic surface: 396.196  Hydrophilic surface: 188.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00328755
ASINEX-ZINC04384189