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


ASINEX-ZINC00071410

 MMsINC code: MMs00069204
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(C)c1cc2c(NC(C)=C(CN(CC)CC)C2=O)cc1
InChI:   InChI=1/C16H22N2O2/c1-5-18(6-2)10-14-11(3)17-15-8-7-12(20-4)9-13(15)16(14)19/h7-9H,5-6,10H2,1-4H3,(H,17,19)

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)=79.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.8261  SlogP: 2.9192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.099873  Sterimol/B1: 2.03992  Sterimol/B2: 2.74751  Sterimol/B3: 5.16
  Sterimol/B4: 7.55132  Sterimol/L: 14.6285 
 
 Surface and Volume Properties
  Accessible surface: 516.831  Positive charged surface: 375.394  Negative charged surface: 141.437  Volume: 279.25
  Hydrophobic surface: 413.445  Hydrophilic surface: 103.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00069205
ASINEX-ZINC00071410