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


ASINEX-ZINC04950601

 MMsINC code: MMs00411100
Type: Tautomer
Formula: C17H22N2O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCN(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,20H,9-10H2,1-4H3/b14-12-/t15-/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)=86.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.47387  SlogP: 1.93652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144502  Sterimol/B1: 2.00192  Sterimol/B2: 3.11781  Sterimol/B3: 4.23769
  Sterimol/B4: 9.74836  Sterimol/L: 13.3929 
 
 Surface and Volume Properties
  Accessible surface: 534.421  Positive charged surface: 374.073  Negative charged surface: 160.349  Volume: 301.75
  Hydrophobic surface: 408.183  Hydrophilic surface: 126.238
 
 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:  
   
Parent related molecule:


MMs00411098
ASINEX-ZINC04950601