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


VITASM-ZINC04678786

 MMsINC code: MMs03955565
Type: Neutral
Formula: C16H21N3O
SMILES:   O1CCN(CC1)Cc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C16H21N3O/c1-12-3-4-14(9-13(12)2)16-15(10-17-18-16)11-19-5-7-20-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,18)

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)=81.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -3.32687  SlogP: 2.79214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21277  Sterimol/B1: 3.37559  Sterimol/B2: 3.82568  Sterimol/B3: 4.83099
  Sterimol/B4: 7.26405  Sterimol/L: 12.4498 
 
 Surface and Volume Properties
  Accessible surface: 511.025  Positive charged surface: 381.453  Negative charged surface: 129.572  Volume: 277.875
  Hydrophobic surface: 430.421  Hydrophilic surface: 80.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03955566
VITASM-ZINC04678786