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


ASINEX-ZINC04969315

 MMsINC code: MMs00418327
Type: Ionized
Formula: C14H30N3O+
SMILES:   O=C(N1CC(CC(C1)C)C)C(NCC[NH+](C)C)C
InChI:   InChI=1/C14H29N3O/c1-11-8-12(2)10-17(9-11)14(18)13(3)15-6-7-16(4)5/h11-13,15H,6-10H2,1-5H3/p+1/t11-,12+,13-/m1/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)=47.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.414 g/mol  logS: -0.78246  SlogP: -0.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167477  Sterimol/B1: 2.24615  Sterimol/B2: 4.59684  Sterimol/B3: 5.71117
  Sterimol/B4: 6.44337  Sterimol/L: 14.3319 
 
 Surface and Volume Properties
  Accessible surface: 559.287  Positive charged surface: 472.053  Negative charged surface: 87.2333  Volume: 291.875
  Hydrophobic surface: 405.716  Hydrophilic surface: 153.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00418326
ASINEX-ZINC04969315