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


ASINEX-ZINC04968725

 MMsINC code: MMs00417806
Type: Ionized
Formula: C15H30N3O+
SMILES:   O=C(N1CCC(CC1)C)C(N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-9-11-17(12-10-16)14(3)15(19)18-7-5-13(2)6-8-18/h13-14H,4-12H2,1-3H3/p+1/t14-/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)=68.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.425 g/mol  logS: -1.50114  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648988  Sterimol/B1: 3.00292  Sterimol/B2: 3.10079  Sterimol/B3: 4.25456
  Sterimol/B4: 4.29878  Sterimol/L: 17.5958 
 
 Surface and Volume Properties
  Accessible surface: 539.479  Positive charged surface: 454.574  Negative charged surface: 84.9046  Volume: 296.125
  Hydrophobic surface: 433.098  Hydrophilic surface: 106.381
 
 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:


MMs00417805
ASINEX-ZINC04968725