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


PUBCHEM-ZINC00611219

 MMsINC code: MMs02712666
Type: Neutral
Formula: C17H18N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CCC)-c1ccccc1
InChI:   InChI=1/C17H18N4O2/c1-2-7-15(22)21-17(18-12-14-10-6-11-23-14)19-16(20-21)13-8-4-3-5-9-13/h3-6,8-11H,2,7,12H2,1H3,(H,18,19,20)

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)=64.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -5.59238  SlogP: 3.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339269  Sterimol/B1: 2.3259  Sterimol/B2: 3.05898  Sterimol/B3: 3.44552
  Sterimol/B4: 11.6693  Sterimol/L: 16.2499 
 
 Surface and Volume Properties
  Accessible surface: 605.427  Positive charged surface: 368.779  Negative charged surface: 236.648  Volume: 302.5
  Hydrophobic surface: 493.74  Hydrophilic surface: 111.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.