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


CHEMDIV-ZINC04009000

MMsINC code: MMs00922729

Type: Tautomer
Formula: C17H23N3
SMILES:   n1c2c(CCC2)c(NCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C17H23N3/c1-20(2)12-6-11-18-17-13-7-3-4-9-15(13)19-16-10-5-8-14(16)17/h3-4,7,9H,5-6,8,10-12H2,1-2H3,(H,18,19)

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)=105.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.392 g/mol  logS: -2.44313  SlogP: 3.08704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584356  Sterimol/B1: 2.44156  Sterimol/B2: 3.83815  Sterimol/B3: 5.27498
  Sterimol/B4: 6.65895  Sterimol/L: 14.6825 
 
 Surface and Volume Properties
  Accessible surface: 543.42  Positive charged surface: 421.308  Negative charged surface: 118.125  Volume: 289.75
  Hydrophobic surface: 504.154  Hydrophilic surface: 39.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00922728
CHEMDIV-ZINC04009000