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


COMGENEX-ZINC06712723

 MMsINC code: MMs01192048
Type: Neutral
Formula: C17H22N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)NCCC
InChI:   InChI=1/C17H22N4O3/c1-2-8-18-17(24)19-9-7-15-20-13-10-11(16(22)23)3-6-14(13)21(15)12-4-5-12/h3,6,10,12H,2,4-5,7-9H2,1H3,(H,22,23)(H2,18,19,24)

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)=17.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.62999  SlogP: 2.41657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358267  Sterimol/B1: 2.46582  Sterimol/B2: 4.38355  Sterimol/B3: 4.43458
  Sterimol/B4: 6.27247  Sterimol/L: 20.6341 
 
 Surface and Volume Properties
  Accessible surface: 621.659  Positive charged surface: 427.604  Negative charged surface: 194.055  Volume: 323
  Hydrophobic surface: 377.895  Hydrophilic surface: 243.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01192049
COMGENEX-ZINC06712723