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


ASINEX-ZINC04813381

 MMsINC code: MMs00372319
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc
cc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(17-11-12-18(30-3)19(15-17)31-4)20(23(28)24(26)29)22(27)16-9-6-5-7-10-16/h5-7,9-12,15,21,27H,8,13-14H2,1-4H3/p+1/b22-20+/t21-/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)=96.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.03863  SlogP: 1.7556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136514  Sterimol/B1: 2.75512  Sterimol/B2: 3.89241  Sterimol/B3: 4.88031
  Sterimol/B4: 9.79951  Sterimol/L: 17.8342 
 
 Surface and Volume Properties
  Accessible surface: 723.698  Positive charged surface: 553.526  Negative charged surface: 170.172  Volume: 422.25
  Hydrophobic surface: 553.726  Hydrophilic surface: 169.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00372313
ASINEX-ZINC04813381