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


COMGENEX-ZINC06769264

 MMsINC code: MMs01202701
Type: Neutral
Formula: C24H37N2O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CCCCCC1)CC1[NH+](CCC1)CC
InChI:   InChI=1/C24H36N2O3/c1-2-25-13-7-10-21(25)18-26(24(27)20-8-5-3-4-6-9-20)17-19-11-12-22-23(16-19)29-15-14-28-22/h11-12,16,20-21H,2-10,13-15,17-18H2,1H3/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)=78.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.571 g/mol  logS: -4.79745  SlogP: 3.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18524  Sterimol/B1: 2.28453  Sterimol/B2: 2.43101  Sterimol/B3: 6.61689
  Sterimol/B4: 9.94685  Sterimol/L: 15.929 
 
 Surface and Volume Properties
  Accessible surface: 674.453  Positive charged surface: 525.908  Negative charged surface: 148.545  Volume: 422.125
  Hydrophobic surface: 600.797  Hydrophilic surface: 73.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01202702
COMGENEX-ZINC06769264