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


ASINEX-ZINC00239832

 MMsINC code: MMs00096913
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(N1CCN(CC1)C(CC)C)c1ccncc1
InChI:   InChI=1/C14H21N3O/c1-3-12(2)16-8-10-17(11-9-16)14(18)13-4-6-15-7-5-13/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

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)=81.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -1.0698  SlogP: 1.6379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13818  Sterimol/B1: 2.90655  Sterimol/B2: 3.10555  Sterimol/B3: 4.76113
  Sterimol/B4: 4.89278  Sterimol/L: 14.2817 
 
 Surface and Volume Properties
  Accessible surface: 477.662  Positive charged surface: 364.36  Negative charged surface: 113.302  Volume: 257.5
  Hydrophobic surface: 389.121  Hydrophilic surface: 88.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00096914
ASINEX-ZINC00239832