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


PUBCHEM-ZINC02020808

 MMsINC code: MMs02856128
Type: Neutral
Formula: C16H22N2O
SMILES:   o1c2CCC(Cc2c2c1ccnc2)CCCN(C)C
InChI:   InChI=1/C16H22N2O/c1-18(2)9-3-4-12-5-6-15-13(10-12)14-11-17-8-7-16(14)19-15/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/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)=49.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.83687  SlogP: 3.27444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254801  Sterimol/B1: 2.86746  Sterimol/B2: 3.10114  Sterimol/B3: 3.23074
  Sterimol/B4: 5.37501  Sterimol/L: 17.5887 
 
 Surface and Volume Properties
  Accessible surface: 516.174  Positive charged surface: 439.214  Negative charged surface: 71.3296  Volume: 274.5
  Hydrophobic surface: 485.921  Hydrophilic surface: 30.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02856129
PUBCHEM-ZINC02020808