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


PUBCHEM-ZINC02016828

 MMsINC code: MMs02852717
Type: Neutral
Formula: C16H22N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(CC)C(CC1)(C)C
InChI:   InChI=1/C16H22N2/c1-4-18-15(9-10-16(18,2)3)13-11-17-14-8-6-5-7-12(13)14/h5-8,11,15,17H,4,9-10H2,1-3H3/t15-/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)=58.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.08024  SlogP: 4.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180635  Sterimol/B1: 2.13782  Sterimol/B2: 2.34073  Sterimol/B3: 5.15258
  Sterimol/B4: 6.44709  Sterimol/L: 13.7077 
 
 Surface and Volume Properties
  Accessible surface: 468.058  Positive charged surface: 312.136  Negative charged surface: 153.333  Volume: 263.875
  Hydrophobic surface: 382.605  Hydrophilic surface: 85.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02852718
PUBCHEM-ZINC02016828