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


ASINEX-ZINC04476483

 MMsINC code: MMs00340044
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C(NC1CC1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C12H21N3O2/c1-2-15-7-3-4-10(15)8-13-11(16)12(17)14-9-5-6-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,17)/t10-/m1/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)=43.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -1.26554  SlogP: -0.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387737  Sterimol/B1: 2.38052  Sterimol/B2: 2.91945  Sterimol/B3: 3.21394
  Sterimol/B4: 6.54926  Sterimol/L: 15.9606 
 
 Surface and Volume Properties
  Accessible surface: 511.108  Positive charged surface: 372.483  Negative charged surface: 138.626  Volume: 246.5
  Hydrophobic surface: 343.47  Hydrophilic surface: 167.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00340045
ASINEX-ZINC04476483