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


PUBCHEM-ZINC05966094

 MMsINC code: MMs03465962
Type: Neutral
Formula: C16H18N2
SMILES:   N1C2C(C3C1C=CC=C3)C=1CC=CN(C=1C=C2)C
InChI:   InChI=1/C16H18N2/c1-18-10-4-6-12-15(18)9-8-14-16(12)11-5-2-3-7-13(11)17-14/h2-5,7-11,13-14,16-17H,6H2,1H3/t11-,13+,14-,16+/m1/s1

Download   format file 
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)=56.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -1.6166  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213636  Sterimol/B1: 2.03301  Sterimol/B2: 3.58141  Sterimol/B3: 4.23453
  Sterimol/B4: 6.30473  Sterimol/L: 12.5779 
 
 Surface and Volume Properties
  Accessible surface: 442.62  Positive charged surface: 332.256  Negative charged surface: 110.364  Volume: 249
  Hydrophobic surface: 366.088  Hydrophilic surface: 76.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03465963
PUBCHEM-ZINC05966094