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


COMGENEX-ZINC06688931

 MMsINC code: MMs01183998
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O/c1-16-6-9-19(10-7-16)22(26)24(4)15-21-23-11-12-25(21)14-20-13-17(2)5-8-18(20)3/h5-13H,14-15H2,1-4H3

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)=133.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.71263  SlogP: 4.66166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771731  Sterimol/B1: 2.89943  Sterimol/B2: 5.06327  Sterimol/B3: 5.26055
  Sterimol/B4: 5.83597  Sterimol/L: 17.6869 
 
 Surface and Volume Properties
  Accessible surface: 632.197  Positive charged surface: 409.448  Negative charged surface: 222.749  Volume: 362.25
  Hydrophobic surface: 565.745  Hydrophilic surface: 66.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.