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


ASINEX-ZINC04202986

 MMsINC code: MMs00317593
Type: Neutral
Formula: C11H23N3O2
SMILES:   O(C(C)(C)C)C(=O)NCCN1CCNCC1
InChI:   InChI=1/C11H23N3O2/c1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)

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)=47.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -0.63523  SlogP: 0.4163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511247  Sterimol/B1: 2.57049  Sterimol/B2: 2.629  Sterimol/B3: 4.08246
  Sterimol/B4: 5.07515  Sterimol/L: 15.6594 
 
 Surface and Volume Properties
  Accessible surface: 494.073  Positive charged surface: 407.512  Negative charged surface: 86.5605  Volume: 240.75
  Hydrophobic surface: 356.399  Hydrophilic surface: 137.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00317594
ASINEX-ZINC04202986