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


CHEMDIV-ZINC02941733

 MMsINC code: MMs00895723
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N4O4/c1-30-18-7-4-6-17(16-18)27-23(29)20-9-3-2-8-19(20)21(25-27)22(28)24-10-5-11-26-12-14-31-15-13-26/h2-4,6-9,16H,5,10-15H2,1H3,(H,24,28)/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)=123.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.49902  SlogP: 0.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285271  Sterimol/B1: 1.97661  Sterimol/B2: 3.56461  Sterimol/B3: 3.77679
  Sterimol/B4: 12.8198  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 733.659  Positive charged surface: 532.599  Negative charged surface: 201.061  Volume: 409.75
  Hydrophobic surface: 606.687  Hydrophilic surface: 126.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00895722
CHEMDIV-ZINC02941733