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


MAYBRIDGE-ZINC00148418

 MMsINC code: MMs02141207
Type: Neutral
Formula: C16H22N4O2
SMILES:   O(C)c1ccccc1NC(=O)Nc1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C16H22N4O2/c1-16(2,3)13-10-14(20(4)19-13)18-15(21)17-11-8-6-7-9-12(11)22-5/h6-10H,1-5H3,(H2,17,18,21)

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)=85.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.86244  SlogP: 3.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506289  Sterimol/B1: 2.14367  Sterimol/B2: 3.75953  Sterimol/B3: 4.90498
  Sterimol/B4: 6.9536  Sterimol/L: 16.2142 
 
 Surface and Volume Properties
  Accessible surface: 581.129  Positive charged surface: 420.317  Negative charged surface: 160.812  Volume: 303.25
  Hydrophobic surface: 460.387  Hydrophilic surface: 120.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.