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


CHEMDIV-ZINC06940639

 MMsINC code: MMs01066026
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O1c2c(c3c(oc(C(=O)NCCC[NH+]4CCCCC4)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C23H32N2O4/c1-15-19-17(8-9-18-20(19)16(26)14-23(2,3)29-18)28-21(15)22(27)24-10-7-13-25-11-5-4-6-12-25/h8-9,16,26H,4-7,10-14H2,1-3H3,(H,24,27)/p+1/t16-/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)=39.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -4.94558  SlogP: 2.61992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534229  Sterimol/B1: 2.53233  Sterimol/B2: 3.10387  Sterimol/B3: 6.10392
  Sterimol/B4: 6.49371  Sterimol/L: 21.239 
 
 Surface and Volume Properties
  Accessible surface: 718.168  Positive charged surface: 556.073  Negative charged surface: 155.862  Volume: 403.25
  Hydrophobic surface: 579.95  Hydrophilic surface: 138.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01066025
CHEMDIV-ZINC06940639