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


ASINEX-ZINC05014442

 MMsINC code: MMs00435716
Type: Ionized
Formula: C24H25N2O5-
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,21,30H,4-5,14H2,1-3H3,(H,27,28)/p-1/t21-/m0/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)=77.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -4.60391  SlogP: 2.26492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2473  Sterimol/B1: 2.62356  Sterimol/B2: 5.95147  Sterimol/B3: 6.59153
  Sterimol/B4: 7.37303  Sterimol/L: 16.4399 
 
 Surface and Volume Properties
  Accessible surface: 690.823  Positive charged surface: 452.336  Negative charged surface: 238.487  Volume: 408.375
  Hydrophobic surface: 487.042  Hydrophilic surface: 203.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00435710
ASINEX-ZINC05014442