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


ENAMINE-ZINC04205813

 MMsINC code: MMs01533837
Type: Ionized
Formula: C9H20N3O+
SMILES:   O=C(NCCC)CN1CC[NH2+]CC1
InChI:   InChI=1/C9H19N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h10H,2-8H2,1H3,(H,11,13)/p+1

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)=46.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -0.08137  SlogP: -1.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503297  Sterimol/B1: 2.97231  Sterimol/B2: 3.46285  Sterimol/B3: 3.5284
  Sterimol/B4: 4.19043  Sterimol/L: 14.4445 
 
 Surface and Volume Properties
  Accessible surface: 439.545  Positive charged surface: 382.778  Negative charged surface: 56.7672  Volume: 202.375
  Hydrophobic surface: 311.774  Hydrophilic surface: 127.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01533836
ENAMINE-ZINC04205813