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


ASINEX-ZINC00187974

 MMsINC code: MMs00088060
Type: Neutral
Formula: C17H19NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2c1ccc(O)cc1
InChI:   InChI=1/C17H19NO3/c1-20-15-9-12-7-8-18-17(14(12)10-16(15)21-2)11-3-5-13(19)6-4-11/h3-6,9-10,17-19H,7-8H2,1-2H3/t17-/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)=89.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.343 g/mol  logS: -2.81596  SlogP: 2.73997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142058  Sterimol/B1: 3.33968  Sterimol/B2: 4.40074  Sterimol/B3: 4.77431
  Sterimol/B4: 7.16286  Sterimol/L: 14.2783 
 
 Surface and Volume Properties
  Accessible surface: 515.768  Positive charged surface: 401.881  Negative charged surface: 113.887  Volume: 280.125
  Hydrophobic surface: 424.559  Hydrophilic surface: 91.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00088061
ASINEX-ZINC00187974