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


IBS-ZINC04042896

 MMsINC code: MMs01877239
Type: Ionized
Formula: C20H25N2O5-
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCCCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,23H,4-7,12H2,1-3H3,(H,24,25)/p-1/b17-13-/t18-/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)=56.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -2.77299  SlogP: 1.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147769  Sterimol/B1: 2.33376  Sterimol/B2: 3.71408  Sterimol/B3: 6.79447
  Sterimol/B4: 8.93286  Sterimol/L: 16.4612 
 
 Surface and Volume Properties
  Accessible surface: 656.568  Positive charged surface: 430.446  Negative charged surface: 226.122  Volume: 361.5
  Hydrophobic surface: 446.353  Hydrophilic surface: 210.215
 
 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:


MMs01877233
IBS-ZINC04042896