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


COMGENEX-ZINC06711058

 MMsINC code: MMs01191216
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H26N4O3/c1-11(2)10-22-15-6-5-13(17(23)24)9-14(15)21-16(22)7-8-19-18(25)20-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,23,24)(H2,19,20,25)

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)=9.12846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.9338  SlogP: 2.90697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417272  Sterimol/B1: 3.13789  Sterimol/B2: 3.44076  Sterimol/B3: 3.72155
  Sterimol/B4: 8.54135  Sterimol/L: 19.1551 
 
 Surface and Volume Properties
  Accessible surface: 642.061  Positive charged surface: 435.298  Negative charged surface: 206.764  Volume: 344.625
  Hydrophobic surface: 381.62  Hydrophilic surface: 260.441
 
 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


MMs01191217
COMGENEX-ZINC06711058