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


PUBCHEM-ZINC03631090

 MMsINC code: MMs03027520
Type: Neutral
Formula: C11H21N3O
SMILES:   O=C(NC1CCN(C1)C1CCCCC1)N
InChI:   InChI=1/C11H21N3O/c12-11(15)13-9-6-7-14(8-9)10-4-2-1-3-5-10/h9-10H,1-8H2,(H3,12,13,15)/t9-/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)=-6.43606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.309 g/mol  logS: -1.42996  SlogP: 1.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630479  Sterimol/B1: 3.00306  Sterimol/B2: 3.17594  Sterimol/B3: 3.53346
  Sterimol/B4: 4.47309  Sterimol/L: 14.558 
 
 Surface and Volume Properties
  Accessible surface: 436.341  Positive charged surface: 353.084  Negative charged surface: 83.2575  Volume: 220.625
  Hydrophobic surface: 307.838  Hydrophilic surface: 128.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03027521
PUBCHEM-ZINC03631090