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


ASINEX-ZINC04013510

 MMsINC code: MMs00296293
Type: Neutral
Formula: C17H21N3O
SMILES:   O\N=C/1\CC(Cc2[nH]nc(c\12)CCCC)c1ccccc1
InChI:   InChI=1/C17H21N3O/c1-2-3-9-14-17-15(19-18-14)10-13(11-16(17)20-21)12-7-5-4-6-8-12/h4-8,13,21H,2-3,9-11H2,1H3,(H,18,19)/b20-16-/t13-/m1/s1

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)=97.1791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.40929  SlogP: 3.66054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487543  Sterimol/B1: 3.46505  Sterimol/B2: 3.8732  Sterimol/B3: 4.24318
  Sterimol/B4: 4.75488  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 542.388  Positive charged surface: 369.579  Negative charged surface: 172.809  Volume: 288.375
  Hydrophobic surface: 400.283  Hydrophilic surface: 142.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.