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


CHEMDIV-ZINC04583984

 MMsINC code: MMs00938444
Type: Ionized
Formula: C25H36NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C25H35NO3/c1-3-4-8-15-25(27,22-11-13-23(28-2)14-12-22)24(21-9-6-5-7-10-21)20-26-16-18-29-19-17-26/h5-7,9-14,24,27H,3-4,8,15-20H2,1-2H3/p+1/t24-,25-/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)=115.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.567 g/mol  logS: -5.14983  SlogP: 3.4735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154242  Sterimol/B1: 3.28916  Sterimol/B2: 4.52005  Sterimol/B3: 7.07858
  Sterimol/B4: 7.41472  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 709.034  Positive charged surface: 559.084  Negative charged surface: 149.95  Volume: 433.75
  Hydrophobic surface: 634.813  Hydrophilic surface: 74.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00938443
CHEMDIV-ZINC04583984