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


COMGENEX-ZINC04571716

 MMsINC code: MMs01147289
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCOC)CC)c1ccccc1
InChI:   InChI=1/C20H23N3O2/c1-3-17(21-13-14-25-2)19-22-18-12-8-7-11-16(18)20(24)23(19)15-9-5-4-6-10-15/h4-12,17,21H,3,13-14H2,1-2H3/t17-/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)=110.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.34788  SlogP: 3.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179522  Sterimol/B1: 2.54292  Sterimol/B2: 6.22301  Sterimol/B3: 6.28548
  Sterimol/B4: 7.89222  Sterimol/L: 14.4944 
 
 Surface and Volume Properties
  Accessible surface: 602.225  Positive charged surface: 418.918  Negative charged surface: 183.308  Volume: 341.75
  Hydrophobic surface: 538.354  Hydrophilic surface: 63.871
 
 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


MMs01147290
COMGENEX-ZINC04571716