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


BACHEM-ZINC02567626

 MMsINC code: MMs00484323
Type: Neutral
Formula: C24H31N2O4+
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC[N+](C)(C)C)C(O)=O
InChI:   InChI=1/C24H30N2O4/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29)/p+1/t22-/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)=97.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.4613  SlogP: 3.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885632  Sterimol/B1: 4.33508  Sterimol/B2: 4.86474  Sterimol/B3: 4.95978
  Sterimol/B4: 6.69037  Sterimol/L: 19.7237 
 
 Surface and Volume Properties
  Accessible surface: 745.073  Positive charged surface: 516.534  Negative charged surface: 218.194  Volume: 416
  Hydrophobic surface: 560.147  Hydrophilic surface: 184.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00484324
BACHEM-ZINC02567626