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


PUBCHEM-ZINC02010634

 MMsINC code: MMs02848805
Type: Neutral
Formula: C17H26N2O
SMILES:   O=C(NCCN(CC)CC)C1CCCc2c1cccc2
InChI:   InChI=1/C17H26N2O/c1-3-19(4-2)13-12-18-17(20)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,16H,3-4,7,9,11-13H2,1-2H3,(H,18,20)/t16-/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)=57.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -3.23366  SlogP: 2.56447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410409  Sterimol/B1: 2.5124  Sterimol/B2: 2.96525  Sterimol/B3: 4.02913
  Sterimol/B4: 6.7181  Sterimol/L: 15.4897 
 
 Surface and Volume Properties
  Accessible surface: 562.077  Positive charged surface: 397.464  Negative charged surface: 164.613  Volume: 298.75
  Hydrophobic surface: 480.49  Hydrophilic surface: 81.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02848806
PUBCHEM-ZINC02010634