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


COMGENEX-ZINC04762564

 MMsINC code: MMs01158688
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(NCCOC)C
InChI:   InChI=1/C21H25N3O2/c1-14-9-10-19(15(2)13-14)24-20(16(3)22-11-12-26-4)23-18-8-6-5-7-17(18)21(24)25/h5-10,13,16,22H,11-12H2,1-4H3/t16-/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)=115.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.7805  SlogP: 3.61834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152935  Sterimol/B1: 2.38718  Sterimol/B2: 3.34313  Sterimol/B3: 4.92467
  Sterimol/B4: 11.5271  Sterimol/L: 15.1244 
 
 Surface and Volume Properties
  Accessible surface: 632.012  Positive charged surface: 435.615  Negative charged surface: 196.398  Volume: 358.125
  Hydrophobic surface: 568  Hydrophilic surface: 64.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01158689
COMGENEX-ZINC04762564