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


CHEMSTAR-ZINC00104420

 MMsINC code: MMs01072923
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CNC(C)C
InChI:   InChI=1/C17H23N3O/c1-5-14-12(4)17(20-16(21)10-18-11(2)3)13-8-6-7-9-15(13)19-14/h6-9,11,18H,5,10H2,1-4H3,(H,19,20,21)

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)=90.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.2725  SlogP: 3.04209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549658  Sterimol/B1: 2.4825  Sterimol/B2: 2.63524  Sterimol/B3: 3.83576
  Sterimol/B4: 9.35018  Sterimol/L: 15.0726 
 
 Surface and Volume Properties
  Accessible surface: 558.356  Positive charged surface: 371.445  Negative charged surface: 183.046  Volume: 299
  Hydrophobic surface: 432.581  Hydrophilic surface: 125.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01072924
CHEMSTAR-ZINC00104420