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


PUBCHEM-ZINC02016845

 MMsINC code: MMs02852737
Type: Neutral
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)C1NC(CC1)C
InChI:   InChI=1/C13H16N2/c1-9-6-7-13(15-9)11-8-14-12-5-3-2-4-10(11)12/h2-5,8-9,13-15H,6-7H2,1H3/t9-,13-/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)=26.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -2.29487  SlogP: 3.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662557  Sterimol/B1: 2.79241  Sterimol/B2: 3.53999  Sterimol/B3: 3.68413
  Sterimol/B4: 4.58016  Sterimol/L: 13.8307 
 
 Surface and Volume Properties
  Accessible surface: 426.225  Positive charged surface: 287.65  Negative charged surface: 134.238  Volume: 213
  Hydrophobic surface: 340.771  Hydrophilic surface: 85.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02852738
PUBCHEM-ZINC02016845