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


ASINEX-ZINC00421754

 MMsINC code: MMs00133907
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1c2CC(CCc2nc2c1cc(cc2)C)C
InChI:   InChI=1/C16H17NO2/c1-9-3-5-13-11(7-9)15(16(18)19)12-8-10(2)4-6-14(12)17-13/h3,5,7,10H,4,6,8H2,1-2H3,(H,18,19)/t10-/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)=55.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.02077  SlogP: 3.36616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367613  Sterimol/B1: 2.87961  Sterimol/B2: 3.06106  Sterimol/B3: 4.67521
  Sterimol/B4: 5.26084  Sterimol/L: 14.4489 
 
 Surface and Volume Properties
  Accessible surface: 481.002  Positive charged surface: 305.637  Negative charged surface: 170.055  Volume: 253.25
  Hydrophobic surface: 362.169  Hydrophilic surface: 118.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00133908
ASINEX-ZINC00421754