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


PUBCHEM-ZINC02036941

 MMsINC code: MMs02861562
Type: Ionized
Formula: C14H26NO2+
SMILES:   O1C(COC12CCC(CC2)C)C1[NH2+]CCCC1
InChI:   InChI=1/C14H25NO2/c1-11-5-7-14(8-6-11)16-10-13(17-14)12-4-2-3-9-15-12/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13-,14-/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)=32.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -2.56368  SlogP: 1.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967364  Sterimol/B1: 3.19264  Sterimol/B2: 3.73289  Sterimol/B3: 4.12935
  Sterimol/B4: 4.6291  Sterimol/L: 14.667 
 
 Surface and Volume Properties
  Accessible surface: 477.662  Positive charged surface: 415.065  Negative charged surface: 62.5971  Volume: 257.75
  Hydrophobic surface: 428.808  Hydrophilic surface: 48.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02861561
PUBCHEM-ZINC02036941