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


PUBCHEM-ZINC06381034

 MMsINC code: MMs03695235
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(CC)c1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H28N2O5/c1-5-31-19-8-6-7-17(15-19)21-20(22(27)16-9-11-18(30-4)12-10-16)23(28)24(29)26(21)14-13-25(2)3/h6-12,15,21,28H,5,13-14H2,1-4H3/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)=92.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.16407  SlogP: 1.9122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.402041  Sterimol/B1: 2.55311  Sterimol/B2: 2.92261  Sterimol/B3: 7.55929
  Sterimol/B4: 11.1692  Sterimol/L: 14.7135 
 
 Surface and Volume Properties
  Accessible surface: 745.057  Positive charged surface: 547.124  Negative charged surface: 197.933  Volume: 421.5
  Hydrophobic surface: 546.284  Hydrophilic surface: 198.773
 
 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:


MMs03695229
PUBCHEM-ZINC06381034