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


COMGENEX-ZINC06723717

 MMsINC code: MMs01194466
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CCN(C(=O)C1CCC1)Cc1nccn1Cc1ccccc1C)C
InChI:   InChI=1/C20H27N3O2/c1-16-6-3-4-7-18(16)14-22-11-10-21-19(22)15-23(12-13-25-2)20(24)17-8-5-9-17/h3-4,6-7,10-11,17H,5,8-9,12-15H2,1-2H3

Download   format file 
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)=89.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.96361  SlogP: 3.54772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213385  Sterimol/B1: 3.51209  Sterimol/B2: 4.87437  Sterimol/B3: 5.80539
  Sterimol/B4: 5.99828  Sterimol/L: 14.9409 
 
 Surface and Volume Properties
  Accessible surface: 593.234  Positive charged surface: 346.464  Negative charged surface: 114.582  Volume: 352.375
  Hydrophobic surface: 551.436  Hydrophilic surface: 41.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.