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


PUBCHEM-ZINC05934854

 MMsINC code: MMs03452439
Type: Neutral
Formula: C17H19NO
SMILES:   OC1c2c(Cc3c(cccc3)C1CCN)cccc2
InChI:   InChI=1/C17H19NO/c18-10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)17(16)19/h1-8,16-17,19H,9-11,18H2/t16-,17+/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)=92.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.22384  SlogP: 2.85227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155982  Sterimol/B1: 2.53865  Sterimol/B2: 2.71355  Sterimol/B3: 4.18483
  Sterimol/B4: 9.04404  Sterimol/L: 12.7283 
 
 Surface and Volume Properties
  Accessible surface: 474.657  Positive charged surface: 312.946  Negative charged surface: 161.711  Volume: 261.375
  Hydrophobic surface: 376.569  Hydrophilic surface: 98.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03452440
PUBCHEM-ZINC05934854