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


COMGENEX-ZINC06695957

 MMsINC code: MMs01187680
Type: Neutral
Formula: C20H22N4O3
SMILES:   O1N=C(CC1C(=O)NC(C(=O)NCc1ncccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O3/c1-13-6-8-15(9-7-13)17-11-18(27-24-17)20(26)23-14(2)19(25)22-12-16-5-3-4-10-21-16/h3-10,14,18H,11-12H2,1-2H3,(H,22,25)(H,23,26)/t14-,18-/m0/s1

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)=90.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.75705  SlogP: 1.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495974  Sterimol/B1: 2.27012  Sterimol/B2: 3.37139  Sterimol/B3: 3.52255
  Sterimol/B4: 8.68536  Sterimol/L: 19.4273 
 
 Surface and Volume Properties
  Accessible surface: 676.913  Positive charged surface: 416.433  Negative charged surface: 260.479  Volume: 352.25
  Hydrophobic surface: 519.35  Hydrophilic surface: 157.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.