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


COMGENEX-ZINC06773505

 MMsINC code: MMs01205422
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)c1ccc(cc1)CC)C(=O)[O-]
InChI:   InChI=1/C24H26N2O5/c1-2-17-8-10-19(11-9-17)21(27)25-14-12-24(13-15-25)26(20(16-31-24)23(29)30)22(28)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,29,30)/p-1/t20-/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)=88.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -5.40475  SlogP: 1.47237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115462  Sterimol/B1: 4.0847  Sterimol/B2: 4.51454  Sterimol/B3: 4.77058
  Sterimol/B4: 5.95112  Sterimol/L: 19.2582 
 
 Surface and Volume Properties
  Accessible surface: 672.227  Positive charged surface: 412.456  Negative charged surface: 259.771  Volume: 404.25
  Hydrophobic surface: 533.75  Hydrophilic surface: 138.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:  
   
Parent related molecule:


MMs01205421
COMGENEX-ZINC06773505