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


NCID-ZINC01714553

 MMsINC code: MMs02340666
Type: Ionized
Formula: C13H30NO+
SMILES:   OCC([NH2+]C(CC(C)C)CC(C)C)CC
InChI:   InChI=1/C13H29NO/c1-6-12(9-15)14-13(7-10(2)3)8-11(4)5/h10-15H,6-9H2,1-5H3/p+1/t12-/m1/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)=23.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.389 g/mol  logS: -2.77837  SlogP: 1.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244703  Sterimol/B1: 2.51986  Sterimol/B2: 2.85865  Sterimol/B3: 4.87124
  Sterimol/B4: 7.14443  Sterimol/L: 12.1424 
 
 Surface and Volume Properties
  Accessible surface: 480.06  Positive charged surface: 378.804  Negative charged surface: 101.256  Volume: 264.875
  Hydrophobic surface: 352.925  Hydrophilic surface: 127.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02340665
NCID-ZINC01714553