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


NIH-ZINC06499022

 MMsINC code: MMs02538030
Type: Neutral
Formula: C22H26N4O5
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(\NC(Cc1c2c([nH]c1)cccc2)C(OC)=
O)/C
InChI:   InChI=1/C22H26N4O5/c1-4-5-10-26-20(28)18(19(27)25-22(26)30)13(2)24-17(21(29)31-3)11-14-12-23-16-9-7-6-8-15(14)16/h6-9,12,17,23-24H,4-5,10-11H2,1-3H3,(H,25,27,30)/b18-13-/t17-/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)=56.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.473 g/mol  logS: -4.3487  SlogP: 1.99407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200881  Sterimol/B1: 2.13816  Sterimol/B2: 6.25323  Sterimol/B3: 6.95573
  Sterimol/B4: 7.63357  Sterimol/L: 16.858 
 
 Surface and Volume Properties
  Accessible surface: 706.849  Positive charged surface: 485.265  Negative charged surface: 218.426  Volume: 401.25
  Hydrophobic surface: 501.657  Hydrophilic surface: 205.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02538031
NIH-ZINC06499022