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


NIH-ZINC06529337

 MMsINC code: MMs02538626
Type: Neutral
Formula: C26H30N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CNC(=O)c1cc(OC)ccc1)c1cccnc1
InChI:   InChI=1/C26H30N4O3/c1-32-22-9-5-7-20(17-22)26(31)28-19-24(21-8-6-12-27-18-21)30-15-13-29(14-16-30)23-10-3-4-11-25(23)33-2/h3-12,17-18,24H,13-16,19H2,1-2H3,(H,28,31)/t24-/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)=204.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -3.91001  SlogP: 3.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633572  Sterimol/B1: 2.17699  Sterimol/B2: 4.20117  Sterimol/B3: 5.40988
  Sterimol/B4: 9.28198  Sterimol/L: 22.0164 
 
 Surface and Volume Properties
  Accessible surface: 762.064  Positive charged surface: 563.23  Negative charged surface: 198.834  Volume: 439.375
  Hydrophobic surface: 680.894  Hydrophilic surface: 81.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02538627
NIH-ZINC06529337