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


CHEMDIV-ZINC00215765

 MMsINC code: MMs00841780
Type: Tautomer
Formula: C16H22N2
SMILES:   n1(cc(c2c1cccc2)CNC1CCCCC1)C
InChI:   InChI=1/C16H22N2/c1-18-12-13(15-9-5-6-10-16(15)18)11-17-14-7-3-2-4-8-14/h5-6,9-10,12,14,17H,2-4,7-8,11H2,1H3

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)=26.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.78043  SlogP: 4.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572241  Sterimol/B1: 2.3465  Sterimol/B2: 3.25829  Sterimol/B3: 3.32053
  Sterimol/B4: 7.54342  Sterimol/L: 14.5944 
 
 Surface and Volume Properties
  Accessible surface: 504.155  Positive charged surface: 367.08  Negative charged surface: 132.325  Volume: 264.75
  Hydrophobic surface: 471.22  Hydrophilic surface: 32.935
 
 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:  
   
Parent related molecule:


MMs00841779
CHEMDIV-ZINC00215765