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


COMGENEX-ZINC04589039

 MMsINC code: MMs01149927
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1cccc(C)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C22H24N4O2/c1-14-7-4-9-17(13-14)20-24-21(28-25-20)19-11-6-12-26(19)22(27)23-18-10-5-8-15(2)16(18)3/h4-5,7-10,13,19H,6,11-12H2,1-3H3,(H,23,27)/t19-/m1/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)=92.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.54964  SlogP: 5.12636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054765  Sterimol/B1: 2.45326  Sterimol/B2: 3.57272  Sterimol/B3: 5.82808
  Sterimol/B4: 8.99195  Sterimol/L: 18.0458 
 
 Surface and Volume Properties
  Accessible surface: 677.175  Positive charged surface: 414.313  Negative charged surface: 262.862  Volume: 370.625
  Hydrophobic surface: 614.43  Hydrophilic surface: 62.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.