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


COMGENEX-ZINC04917377

 MMsINC code: MMs01168365
Type: Neutral
Formula: C26H31N2O3+
SMILES:   o1c(ccc1C[NH+](Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C26H30N2O3/c1-30-23-12-8-11-22(17-23)19-27(18-21-9-4-2-5-10-21)20-24-13-14-25(31-24)26(29)28-15-6-3-7-16-28/h2,4-5,8-14,17H,3,6-7,15-16,18-20H2,1H3/p+1

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)=55.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -5.5169  SlogP: 4.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.465262  Sterimol/B1: 4.98888  Sterimol/B2: 6.07898  Sterimol/B3: 6.69574
  Sterimol/B4: 6.95488  Sterimol/L: 14.2905 
 
 Surface and Volume Properties
  Accessible surface: 675.005  Positive charged surface: 469.365  Negative charged surface: 205.64  Volume: 433.5
  Hydrophobic surface: 618.013  Hydrophilic surface: 56.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01168366
COMGENEX-ZINC04917377