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


PUBCHEM-ZINC02136794

 MMsINC code: MMs02875636
Type: Neutral
Formula: C17H21N
SMILES:   NCc1ccccc1-c1cc(ccc1)CCCC
InChI:   InChI=1/C17H21N/c1-2-3-7-14-8-6-10-15(12-14)17-11-5-4-9-16(17)13-18/h4-6,8-12H,2-3,7,13,18H2,1H3

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)=54.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -5.49576  SlogP: 4.42127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797805  Sterimol/B1: 3.43995  Sterimol/B2: 3.8884  Sterimol/B3: 4.11206
  Sterimol/B4: 5.89098  Sterimol/L: 14.9929 
 
 Surface and Volume Properties
  Accessible surface: 511.283  Positive charged surface: 344.569  Negative charged surface: 164.391  Volume: 268.875
  Hydrophobic surface: 427.849  Hydrophilic surface: 83.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02875637
PUBCHEM-ZINC02136794