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


NIH-ZINC04041207

 MMsINC code: MMs02528901
Type: Ionized
Formula: C25H26N3O5+
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCC[NH+]3CCOCC3)C(=O)C/1=O)c1ncccc1)
cccc2
InChI:   InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,22,29H,5,10-15H2/p+1/b23-21-/t22-/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)=87.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.499 g/mol  logS: -4.72238  SlogP: 1.6502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870591  Sterimol/B1: 3.06676  Sterimol/B2: 3.07567  Sterimol/B3: 5.5348
  Sterimol/B4: 7.93585  Sterimol/L: 19.4264 
 
 Surface and Volume Properties
  Accessible surface: 705.425  Positive charged surface: 485.671  Negative charged surface: 214.612  Volume: 421.75
  Hydrophobic surface: 553.876  Hydrophilic surface: 151.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs02528895
NIH-ZINC04041207