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


PUBCHEM-ZINC01850625

 MMsINC code: MMs02825592
Type: Neutral
Formula: C12H16N2
SMILES:   N(C(Cc1ccccc1)C)CCC#N
InChI:   InChI=1/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3/t11-/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)=30.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.77335  SlogP: 2.12085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1739  Sterimol/B1: 2.37339  Sterimol/B2: 3.40673  Sterimol/B3: 3.51283
  Sterimol/B4: 7.51095  Sterimol/L: 11.928 
 
 Surface and Volume Properties
  Accessible surface: 434.628  Positive charged surface: 278.97  Negative charged surface: 155.658  Volume: 211.25
  Hydrophobic surface: 321.736  Hydrophilic surface: 112.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02825593
PUBCHEM-ZINC01850625