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


ACROSORGANICS-ZINC04262518

 MMsINC code: MMs00017595
Type: Neutral
Formula: C14H26N2O
SMILES:   O=C(NC(C)(C)C)C1NCC2C(C1)CCCC2
InChI:   InChI=1/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/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)=57.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -2.91122  SlogP: 2.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128266  Sterimol/B1: 3.1617  Sterimol/B2: 3.43149  Sterimol/B3: 4.14403
  Sterimol/B4: 5.30821  Sterimol/L: 13.4048 
 
 Surface and Volume Properties
  Accessible surface: 478.44  Positive charged surface: 376.822  Negative charged surface: 101.617  Volume: 257.5
  Hydrophobic surface: 378.802  Hydrophilic surface: 99.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00017596
ACROSORGANICS-ZINC04262518