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


PUBCHEM-ZINC05823618

 MMsINC code: MMs03401729
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC\C=C/C
InChI:   InChI=1/C14H18N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h2-7,11,15-16H,8-10H2,1H3/b3-2-

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)=31.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.30338  SlogP: 2.87607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490489  Sterimol/B1: 2.53688  Sterimol/B2: 3.18598  Sterimol/B3: 3.85523
  Sterimol/B4: 6.28996  Sterimol/L: 14.8618 
 
 Surface and Volume Properties
  Accessible surface: 479.218  Positive charged surface: 315.093  Negative charged surface: 159.662  Volume: 236.875
  Hydrophobic surface: 377.86  Hydrophilic surface: 101.358
 
 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:  
   

Ions/Tautomers related molecules


MMs03401730
PUBCHEM-ZINC05823618