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


NCID-ZINC01687312

 MMsINC code: MMs02320051
Type: Ionized
Formula: C29H33N2O4+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccccc1)C(=O)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C29H32N2O4/c32-29(24-11-13-26(14-12-24)35-25-9-5-2-6-10-25)28(31-17-21-34-22-18-31)27(23-7-3-1-4-8-23)30-15-19-33-20-16-30/h1-14,27-28H,15-22H2/p+1/t27-,28+/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)=171.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.593 g/mol  logS: -5.59475  SlogP: 3.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174748  Sterimol/B1: 3.05733  Sterimol/B2: 4.4095  Sterimol/B3: 7.86368
  Sterimol/B4: 8.22688  Sterimol/L: 18.9579 
 
 Surface and Volume Properties
  Accessible surface: 760.404  Positive charged surface: 524.163  Negative charged surface: 236.241  Volume: 479.75
  Hydrophobic surface: 715.483  Hydrophilic surface: 44.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02320050
NCID-ZINC01687312