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


CHEMBRIDGE-ZINC04854491

 MMsINC code: MMs00803293
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C17H20N4O2/c1-23-15-7-5-14(6-8-15)19-17(22)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)

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)=121.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.29629  SlogP: 2.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346117  Sterimol/B1: 2.64052  Sterimol/B2: 2.91532  Sterimol/B3: 4.59253
  Sterimol/B4: 5.16447  Sterimol/L: 19.4963 
 
 Surface and Volume Properties
  Accessible surface: 566.731  Positive charged surface: 427.294  Negative charged surface: 139.437  Volume: 302.125
  Hydrophobic surface: 500.179  Hydrophilic surface: 66.552
 
 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.