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


NIH-ZINC06498813

 MMsINC code: MMs02537899
Type: Tautomer
Formula: C26H33N3O6
SMILES:   O(CCC)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([n
H]c1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h8-11,22,27,30H,7,12-14H2,1-6H3/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)=112.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -3.79158  SlogP: 3.28574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100766  Sterimol/B1: 2.35757  Sterimol/B2: 3.69875  Sterimol/B3: 5.59766
  Sterimol/B4: 10.9697  Sterimol/L: 18.3685 
 
 Surface and Volume Properties
  Accessible surface: 786.499  Positive charged surface: 590.83  Negative charged surface: 195.669  Volume: 466.375
  Hydrophobic surface: 600.594  Hydrophilic surface: 185.905
 
 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:


MMs02537896
NIH-ZINC06498813