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


ENAMINE-ZINC03330580

 MMsINC code: MMs01376419
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O=C([O-])CC([NH2+]CC[NH+](CC)CC)C
InChI:   InChI=1/C10H22N2O2/c1-4-12(5-2)7-6-11-9(3)8-10(13)14/h9,11H,4-8H2,1-3H3,(H,13,14)/p+1/t9-/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)=-0.644563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.32643  SlogP: -2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782112  Sterimol/B1: 2.37129  Sterimol/B2: 2.52381  Sterimol/B3: 3.75139
  Sterimol/B4: 6.6344  Sterimol/L: 12.3829 
 
 Surface and Volume Properties
  Accessible surface: 458.005  Positive charged surface: 336.995  Negative charged surface: 121.01  Volume: 225.5
  Hydrophobic surface: 281.903  Hydrophilic surface: 176.102
 
 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:


MMs01376418
ENAMINE-ZINC03330580