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


CHEMDIV-ZINC02757261

 MMsINC code: MMs00887614
Type: Neutral
Formula: C16H18N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H18N4O2/c1-22-14-5-2-4-13(12-14)15(21)19-8-10-20(11-9-19)16-17-6-3-7-18-16/h2-7,12H,8-11H2,1H3

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)=116.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.85059  SlogP: 1.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745869  Sterimol/B1: 2.26211  Sterimol/B2: 2.6829  Sterimol/B3: 4.88373
  Sterimol/B4: 7.11652  Sterimol/L: 16.1657 
 
 Surface and Volume Properties
  Accessible surface: 542.527  Positive charged surface: 418.726  Negative charged surface: 123.801  Volume: 284
  Hydrophobic surface: 465.831  Hydrophilic surface: 76.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.