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


NCID-ZINC05051771

 MMsINC code: MMs02433483
Type: Ionized
Formula: C12H26NO+
SMILES:   OCC[NH2+]C1CC(CCC1C(C)C)C
InChI:   InChI=1/C12H25NO/c1-9(2)11-5-4-10(3)8-12(11)13-6-7-14/h9-14H,4-8H2,1-3H3/p+1/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)=26.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.346 g/mol  logS: -2.34912  SlogP: 1.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219466  Sterimol/B1: 2.24964  Sterimol/B2: 2.42124  Sterimol/B3: 4.49163
  Sterimol/B4: 7.94225  Sterimol/L: 11.3468 
 
 Surface and Volume Properties
  Accessible surface: 440.734  Positive charged surface: 369.573  Negative charged surface: 71.1617  Volume: 234
  Hydrophobic surface: 333.731  Hydrophilic surface: 107.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02433482
NCID-ZINC05051771