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


NIH-ZINC06498806

 MMsINC code: MMs02537869
Type: Tautomer
Formula: C26H33N3O6
SMILES:   O(C)c1ccccc1C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]
c1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-28(8-2)13-14-29-22(17-11-9-10-12-18(17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,22,27,30H,7-8,13-14H2,1-6H3/b23-20-/t22-/m1/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)=113.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.91702  SlogP: 3.28574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166053  Sterimol/B1: 2.30771  Sterimol/B2: 4.20214  Sterimol/B3: 5.2757
  Sterimol/B4: 9.03606  Sterimol/L: 17.7329 
 
 Surface and Volume Properties
  Accessible surface: 703.294  Positive charged surface: 511.246  Negative charged surface: 192.048  Volume: 464.25
  Hydrophobic surface: 505.109  Hydrophilic surface: 198.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02537868
NIH-ZINC06498806