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


ASINEX-ZINC01358000

 MMsINC code: MMs00245027
Type: Neutral
Formula: C17H26N4O
SMILES:   O=C(NC1CCCCC1)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C17H26N4O/c1-13-9-10-18-17(19-13)21-11-5-6-14(12-21)16(22)20-15-7-3-2-4-8-15/h9-10,14-15H,2-8,11-12H2,1H3,(H,20,22)/t14-/m0/s1

Download   format file 
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)=46.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -3.08285  SlogP: 2.45032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602408  Sterimol/B1: 3.3325  Sterimol/B2: 3.56862  Sterimol/B3: 4.24779
  Sterimol/B4: 6.90397  Sterimol/L: 16.8217 
 
 Surface and Volume Properties
  Accessible surface: 582.54  Positive charged surface: 463.088  Negative charged surface: 119.452  Volume: 311.375
  Hydrophobic surface: 523.015  Hydrophilic surface: 59.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.