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


ASINEX-ZINC04968653

 MMsINC code: MMs00417711
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(N1CCC(CC1)C)C(N1CC[NH+](CC1)C)C
InChI:   InChI=1/C14H27N3O/c1-12-4-6-17(7-5-12)14(18)13(2)16-10-8-15(3)9-11-16/h12-13H,4-11H2,1-3H3/p+1/t13-/m0/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)=69.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.17393  SlogP: -0.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112853  Sterimol/B1: 2.41244  Sterimol/B2: 3.36222  Sterimol/B3: 4.21908
  Sterimol/B4: 6.0172  Sterimol/L: 15.6303 
 
 Surface and Volume Properties
  Accessible surface: 514.795  Positive charged surface: 450.399  Negative charged surface: 64.3954  Volume: 278.875
  Hydrophobic surface: 408.304  Hydrophilic surface: 106.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00417710
ASINEX-ZINC04968653