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


ASINEX-ZINC04969453

 MMsINC code: MMs00418492
Type: Neutral
Formula: C17H35N3O
SMILES:   O=C(N1C(CCCC1C)C)C(NCCCN(CC)CC)C
InChI:   InChI=1/C17H35N3O/c1-6-19(7-2)13-9-12-18-16(5)17(21)20-14(3)10-8-11-15(20)4/h14-16,18H,6-13H2,1-5H3/t14-,15+,16-/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)=182.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.487 g/mol  logS: -1.91392  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671446  Sterimol/B1: 2.77332  Sterimol/B2: 3.96156  Sterimol/B3: 4.16538
  Sterimol/B4: 6.15911  Sterimol/L: 17.2564 
 
 Surface and Volume Properties
  Accessible surface: 600.37  Positive charged surface: 470.808  Negative charged surface: 129.562  Volume: 332.75
  Hydrophobic surface: 481.36  Hydrophilic surface: 119.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00418493
ASINEX-ZINC04969453