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


PUBCHEM-ZINC00757285

 MMsINC code: MMs02737806
Type: Neutral
Formula: C17H27N3O
SMILES:   O=C(N)C1CCN(CC1)Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H27N3O/c1-3-20(4-2)16-7-5-14(6-8-16)13-19-11-9-15(10-12-19)17(18)21/h5-8,15H,3-4,9-13H2,1-2H3,(H2,18,21)

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)=53.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.42558  SlogP: 2.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124258  Sterimol/B1: 2.38592  Sterimol/B2: 4.24032  Sterimol/B3: 4.73063
  Sterimol/B4: 6.419  Sterimol/L: 15.4689 
 
 Surface and Volume Properties
  Accessible surface: 562.626  Positive charged surface: 423.483  Negative charged surface: 139.143  Volume: 312.625
  Hydrophobic surface: 398.542  Hydrophilic surface: 164.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02737807
PUBCHEM-ZINC00757285