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


ENAMINE-ZINC03330580

 MMsINC code: MMs01376418
Type: Neutral
Formula: C10H22N2O2
SMILES:   OC(=O)CC(NCCN(CC)CC)C
InChI:   InChI=1/C10H22N2O2/c1-4-12(5-2)7-6-11-9(3)8-10(13)14/h9,11H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1

Download   format file 
Drug Similarity  |  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)=19.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -0.11476  SlogP: 0.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771688  Sterimol/B1: 2.15992  Sterimol/B2: 3.13074  Sterimol/B3: 3.42407
  Sterimol/B4: 6.60184  Sterimol/L: 12.6721 
 
 Surface and Volume Properties
  Accessible surface: 461.588  Positive charged surface: 347.824  Negative charged surface: 113.764  Volume: 221.25
  Hydrophobic surface: 294.835  Hydrophilic surface: 166.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01376419
ENAMINE-ZINC03330580