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


ASINEX-ZINC04535661

 MMsINC code: MMs00349369
Type: Ionized
Formula: C20H29N2O4+
SMILES:   O=C1C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,16-17,21,23H,9-12H2,1-4H3/p+1/t16-,17-/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)=64.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -3.55999  SlogP: 0.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111505  Sterimol/B1: 2.1261  Sterimol/B2: 2.9636  Sterimol/B3: 4.88518
  Sterimol/B4: 10.6821  Sterimol/L: 16.2594 
 
 Surface and Volume Properties
  Accessible surface: 664.499  Positive charged surface: 455.921  Negative charged surface: 208.577  Volume: 367.375
  Hydrophobic surface: 433.07  Hydrophilic surface: 231.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00349363
ASINEX-ZINC04535661