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


ENAMINE-ZINC06657955

 MMsINC code: MMs01695165
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C(NCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C(C)(C)C
InChI:   InChI=1/C22H26N4O2/c1-22(2,3)21(28)23-14-19(27)24-18(13-15-9-5-4-6-10-15)20-25-16-11-7-8-12-17(16)26-20/h4-12,18H,13-14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)/t18-/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)=73.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.39714  SlogP: 3.22067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081183  Sterimol/B1: 2.91229  Sterimol/B2: 4.17407  Sterimol/B3: 6.43584
  Sterimol/B4: 9.07856  Sterimol/L: 16.2318 
 
 Surface and Volume Properties
  Accessible surface: 691.256  Positive charged surface: 418.595  Negative charged surface: 272.661  Volume: 379.75
  Hydrophobic surface: 545.98  Hydrophilic surface: 145.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.