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


PUBCHEM-ZINC00221432

 MMsINC code: MMs02641749
Type: Neutral
Formula: C17H25ClN2
SMILES:   Clc1ccc(N2CCN(CC2)C2CC(CCC2)C)cc1
InChI:   InChI=1/C17H25ClN2/c1-14-3-2-4-17(13-14)20-11-9-19(10-12-20)16-7-5-15(18)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3/t14-,17+/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)=122.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.854 g/mol  logS: -4.07967  SlogP: 4.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428595  Sterimol/B1: 2.42515  Sterimol/B2: 2.56875  Sterimol/B3: 3.73275
  Sterimol/B4: 6.08478  Sterimol/L: 17.4917 
 
 Surface and Volume Properties
  Accessible surface: 539.361  Positive charged surface: 366.384  Negative charged surface: 172.977  Volume: 298.75
  Hydrophobic surface: 504.888  Hydrophilic surface: 34.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02641750
PUBCHEM-ZINC00221432