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


ASINEX-ZINC02445612

 MMsINC code: MMs00271506
Type: Neutral
Formula: C17H28N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOCC)CN1CCN(CC1)CC)C
InChI:   InChI=1/C17H28N6O3/c1-4-21-6-8-22(9-7-21)12-13-18-15-14(23(13)10-11-26-5-2)16(24)19-17(25)20(15)3/h4-12H2,1-3H3,(H,19,24,25)

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)=20.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.45 g/mol  logS: -1.34138  SlogP: 0.8895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151908  Sterimol/B1: 2.18146  Sterimol/B2: 3.25837  Sterimol/B3: 5.61562
  Sterimol/B4: 10.3201  Sterimol/L: 14.9702 
 
 Surface and Volume Properties
  Accessible surface: 636.747  Positive charged surface: 516.26  Negative charged surface: 120.487  Volume: 352.75
  Hydrophobic surface: 447.799  Hydrophilic surface: 188.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00271507
ASINEX-ZINC02445612