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


PUBCHEM-ZINC00280580

 MMsINC code: MMs02650027
Type: Neutral
Formula: C17H33N3O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)C1CCN(CC1)CC
InChI:   InChI=1/C17H33N3O/c1-4-18-12-9-16(10-13-18)20-11-7-8-15(14-20)17(21)19(5-2)6-3/h15-16H,4-14H2,1-3H3/t15-/m0/s1

Download   format file 
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)=33.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.471 g/mol  logS: -1.29577  SlogP: 2.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883461  Sterimol/B1: 2.22548  Sterimol/B2: 4.2734  Sterimol/B3: 4.36389
  Sterimol/B4: 7.11471  Sterimol/L: 17.016 
 
 Surface and Volume Properties
  Accessible surface: 581.841  Positive charged surface: 469.178  Negative charged surface: 112.664  Volume: 326.125
  Hydrophobic surface: 489.123  Hydrophilic surface: 92.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02650028
PUBCHEM-ZINC00280580