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


VITASM-ZINC04592772

 MMsINC code: MMs03953392
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CC(CCC1)C)C1CCNCC1
InChI:   InChI=1/C12H22N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h10-11,13H,2-9H2,1H3/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)=17.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.68884  SlogP: 1.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13321  Sterimol/B1: 2.12551  Sterimol/B2: 2.90001  Sterimol/B3: 3.69032
  Sterimol/B4: 6.62692  Sterimol/L: 12.068 
 
 Surface and Volume Properties
  Accessible surface: 435.73  Positive charged surface: 359.937  Negative charged surface: 75.7927  Volume: 224.75
  Hydrophobic surface: 362.702  Hydrophilic surface: 73.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03953393
VITASM-ZINC04592772