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


PUBCHEM-ZINC02772250

 MMsINC code: MMs02921670
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(NCCCC)N1C(CCCC1C)C
InChI:   InChI=1/C12H24N2O/c1-4-5-9-13-12(15)14-10(2)7-6-8-11(14)3/h10-11H,4-9H2,1-3H3,(H,13,15)/t10-,11-/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)=21.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -1.95111  SlogP: 2.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852641  Sterimol/B1: 3.10436  Sterimol/B2: 3.76778  Sterimol/B3: 4.11437
  Sterimol/B4: 5.15991  Sterimol/L: 14.2088 
 
 Surface and Volume Properties
  Accessible surface: 471.874  Positive charged surface: 368.688  Negative charged surface: 103.186  Volume: 234.5
  Hydrophobic surface: 386.93  Hydrophilic surface: 84.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.