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


CHEMDIV-ZINC04876296

MMsINC code: MMs00959609

Type: Ionized
Formula: C23H25N2O3-
SMILES:   O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H26N2O3/c1-4-13-25(17-11-9-16(10-12-17)15(2)3)21(26)14-19-18-7-5-6-8-20(18)24-22(19)23(27)28/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,28)/p-1

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)=67.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.464 g/mol  logS: -6.01636  SlogP: 3.64047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109439  Sterimol/B1: 2.18649  Sterimol/B2: 3.84813  Sterimol/B3: 6.04722
  Sterimol/B4: 9.27263  Sterimol/L: 17.4626 
 
 Surface and Volume Properties
  Accessible surface: 663.536  Positive charged surface: 400.163  Negative charged surface: 259.914  Volume: 382.375
  Hydrophobic surface: 484.683  Hydrophilic surface: 178.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00959608
CHEMDIV-ZINC04876296