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


PUBCHEM-ZINC00253264

 MMsINC code: MMs02645838
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C)C(C)(C)C
InChI:   InChI=1/C20H29N3O/c1-13-9-10-15(14(2)11-13)23-17(21-18(24)20(6,7)8)12-16(22-23)19(3,4)5/h9-12H,1-8H3,(H,21,24)

Download   format file 
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)=109.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.2179  SlogP: 4.77124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135871  Sterimol/B1: 2.48606  Sterimol/B2: 3.50105  Sterimol/B3: 4.27152
  Sterimol/B4: 11.4111  Sterimol/L: 13.3421 
 
 Surface and Volume Properties
  Accessible surface: 622.483  Positive charged surface: 394.864  Negative charged surface: 227.62  Volume: 351
  Hydrophobic surface: 497.51  Hydrophilic surface: 124.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.