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


CHEMDIV-ZINC00077296

 MMsINC code: MMs00830999
Type: Tautomer
Formula: C16H22N2
SMILES:   [nH]1cc(c2cc(ccc12)C1CCCCC1)CCN
InChI:   InChI=1/C16H22N2/c17-9-8-14-11-18-16-7-6-13(10-15(14)16)12-4-2-1-3-5-12/h6-7,10-12,18H,1-5,8-9,17H2

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)=35.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -4.34915  SlogP: 3.71677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826539  Sterimol/B1: 3.25217  Sterimol/B2: 3.33336  Sterimol/B3: 3.95772
  Sterimol/B4: 6.74887  Sterimol/L: 13.9837 
 
 Surface and Volume Properties
  Accessible surface: 496.58  Positive charged surface: 375.508  Negative charged surface: 116.35  Volume: 262.875
  Hydrophobic surface: 382.451  Hydrophilic surface: 114.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00830998
CHEMDIV-ZINC00077296