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


CHEMBRIDGE-ZINC00275092

 MMsINC code: MMs00599945
Type: Neutral
Formula: C16H17N3
SMILES:   n1c2c(n(C)c1CNc1cc(ccc1)C)cccc2
InChI:   InChI=1/C16H17N3/c1-12-6-5-7-13(10-12)17-11-16-18-14-8-3-4-9-15(14)19(16)2/h3-10,17H,11H2,1-2H3

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)=56.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -3.56869  SlogP: 4.11942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864233  Sterimol/B1: 2.32134  Sterimol/B2: 2.68218  Sterimol/B3: 4.67277
  Sterimol/B4: 5.51494  Sterimol/L: 15.9323 
 
 Surface and Volume Properties
  Accessible surface: 515.352  Positive charged surface: 322.003  Negative charged surface: 193.349  Volume: 263.125
  Hydrophobic surface: 471.729  Hydrophilic surface: 43.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00599946
CHEMBRIDGE-ZINC00275092