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


ASINEX-ZINC01357852

 MMsINC code: MMs00244966
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(NCCC(C)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C15H24N4O/c1-12(2)6-9-16-14(20)13-5-3-10-19(11-13)15-17-7-4-8-18-15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3,(H,16,20)/t13-/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)=47.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -2.85774  SlogP: 1.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530772  Sterimol/B1: 2.55447  Sterimol/B2: 4.27643  Sterimol/B3: 4.52829
  Sterimol/B4: 6.54839  Sterimol/L: 16.2063 
 
 Surface and Volume Properties
  Accessible surface: 551.485  Positive charged surface: 439.342  Negative charged surface: 112.143  Volume: 286.75
  Hydrophobic surface: 445.458  Hydrophilic surface: 106.027
 
 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.