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


NCID-ZINC01672447

 MMsINC code: MMs02308499
Type: Ionized
Formula: C8H19N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]CC
InChI:   InChI=1/C8H18N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/p+1/t7-/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)=11.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -0.18887  SlogP: -2.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449283  Sterimol/B1: 2.57553  Sterimol/B2: 3.1626  Sterimol/B3: 3.60608
  Sterimol/B4: 3.79402  Sterimol/L: 15.0584 
 
 Surface and Volume Properties
  Accessible surface: 422.484  Positive charged surface: 328.309  Negative charged surface: 94.1751  Volume: 188.375
  Hydrophobic surface: 225.13  Hydrophilic surface: 197.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02308498
NCID-ZINC01672447