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


ASINEX-ZINC00209385

 MMsINC code: MMs00092783
Type: Neutral
Formula: C12H18N2O
SMILES:   O1C(CN(CC1C)Cc1cccnc1)C
InChI:   InChI=1/C12H18N2O/c1-10-7-14(8-11(2)15-10)9-12-4-3-5-13-6-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/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)=63.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -0.94409  SlogP: 1.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146748  Sterimol/B1: 3.15707  Sterimol/B2: 3.39991  Sterimol/B3: 3.54323
  Sterimol/B4: 5.1008  Sterimol/L: 13.2896 
 
 Surface and Volume Properties
  Accessible surface: 427.499  Positive charged surface: 333.864  Negative charged surface: 93.635  Volume: 217.25
  Hydrophobic surface: 353.252  Hydrophilic surface: 74.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00092784
ASINEX-ZINC00209385