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


ASINEX-ZINC00317413

 MMsINC code: MMs00117428
Type: Neutral
Formula: C14H18N2O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CC)cc1
InChI:   InChI=1/C14H18N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)

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)=36.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.14189  SlogP: 2.24517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462791  Sterimol/B1: 2.4227  Sterimol/B2: 4.06526  Sterimol/B3: 4.07497
  Sterimol/B4: 6.56104  Sterimol/L: 15.5612 
 
 Surface and Volume Properties
  Accessible surface: 509.893  Positive charged surface: 362.082  Negative charged surface: 142.023  Volume: 250.625
  Hydrophobic surface: 381.435  Hydrophilic surface: 128.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.