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


CHEMDIV-ZINC02943076

 MMsINC code: MMs00895855
Type: Ionized
Formula: C24H29N4O5+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C24H28N4O5/c1-31-18-14-17(15-19(16-18)32-2)28-24(30)21-7-4-3-6-20(21)22(26-28)23(29)25-8-5-9-27-10-12-33-13-11-27/h3-4,6-7,14-16H,5,8-13H2,1-2H3,(H,25,29)/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)=129.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -4.5494  SlogP: 0.4897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494319  Sterimol/B1: 2.00949  Sterimol/B2: 3.70974  Sterimol/B3: 4.93573
  Sterimol/B4: 13.4712  Sterimol/L: 18.8696 
 
 Surface and Volume Properties
  Accessible surface: 774.655  Positive charged surface: 593.563  Negative charged surface: 181.092  Volume: 435.75
  Hydrophobic surface: 635.928  Hydrophilic surface: 138.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00895854
CHEMDIV-ZINC02943076