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


PUBCHEM-ZINC05624927

 MMsINC code: MMs03327469
Type: Neutral
Formula: C18H26N4O
SMILES:   O1CCN(CC1)CCc1nc(NC(C)(C)C)c2c(n1)cccc2
InChI:   InChI=1/C18H26N4O/c1-18(2,3)21-17-14-6-4-5-7-15(14)19-16(20-17)8-9-22-10-12-23-13-11-22/h4-7H,8-13H2,1-3H3,(H,19,20,21)

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)=79.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.27999  SlogP: 2.71487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800253  Sterimol/B1: 2.54697  Sterimol/B2: 3.0751  Sterimol/B3: 4.64758
  Sterimol/B4: 9.33307  Sterimol/L: 14.7578 
 
 Surface and Volume Properties
  Accessible surface: 588.061  Positive charged surface: 427.628  Negative charged surface: 154.898  Volume: 327.375
  Hydrophobic surface: 489.729  Hydrophilic surface: 98.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03327470
PUBCHEM-ZINC05624927