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


COMGENEX-ZINC06688841

 MMsINC code: MMs01183875
Type: Neutral
Formula: C23H31N4O3+
SMILES:   O(CC)C(=O)N1CCC(N(C(=O)C2CC2c2ccccc2)Cc2[nH+]ccn2C)CC1
InChI:   InChI=1/C23H30N4O3/c1-3-30-23(29)26-12-9-18(10-13-26)27(16-21-24-11-14-25(21)2)22(28)20-15-19(20)17-7-5-4-6-8-17/h4-8,11,14,18-20H,3,9-10,12-13,15-16H2,1-2H3/p+1/t19-,20-/m0/s1

Download   format file 
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)=46.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -2.56469  SlogP: 3.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153323  Sterimol/B1: 2.25819  Sterimol/B2: 3.61072  Sterimol/B3: 6.88036
  Sterimol/B4: 6.96376  Sterimol/L: 17.5001 
 
 Surface and Volume Properties
  Accessible surface: 697.438  Positive charged surface: 545.999  Negative charged surface: 151.438  Volume: 420.75
  Hydrophobic surface: 541.034  Hydrophilic surface: 156.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs01183876
COMGENEX-ZINC06688841