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


COMGENEX-ZINC04589493

 MMsINC code: MMs01150119
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)C(CCCC)CC)-c1ccccc1
InChI:   InChI=1/C20H27N3O2/c1-3-5-10-15(4-2)20(24)23-14-9-13-17(23)19-21-18(22-25-19)16-11-7-6-8-12-16/h6-8,11-12,15,17H,3-5,9-10,13-14H2,1-2H3/t15-,17-/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)=75.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -6.24803  SlogP: 4.712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136859  Sterimol/B1: 2.55953  Sterimol/B2: 2.57965  Sterimol/B3: 6.90681
  Sterimol/B4: 8.33874  Sterimol/L: 18.0296 
 
 Surface and Volume Properties
  Accessible surface: 652.984  Positive charged surface: 435.606  Negative charged surface: 217.378  Volume: 352.5
  Hydrophobic surface: 559.213  Hydrophilic surface: 93.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.