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


PUBCHEM-ZINC06117846

 MMsINC code: MMs03546893
Type: Neutral
Formula: C17H20N2O
SMILES:   OC1n2c3C4N(CCCC4C1)CCc3c1c2cccc1
InChI:   InChI=1/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15-,16-/m1/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)=67.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.43454  SlogP: 3.03607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204343  Sterimol/B1: 3.66586  Sterimol/B2: 3.71774  Sterimol/B3: 4.16657
  Sterimol/B4: 5.94861  Sterimol/L: 11.958 
 
 Surface and Volume Properties
  Accessible surface: 454.867  Positive charged surface: 327.404  Negative charged surface: 122.75  Volume: 263.5
  Hydrophobic surface: 407.926  Hydrophilic surface: 46.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03546894
PUBCHEM-ZINC06117846