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


COMGENEX-ZINC00736968

 MMsINC code: MMs01125929
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCC(C)C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H29N3O/c1-5-18-10-12-19(13-11-18)26-22(17(4)24-15-14-16(2)3)25-21-9-7-6-8-20(21)23(26)27/h6-13,16-17,24H,5,14-15H2,1-4H3/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)=97.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -6.55203  SlogP: 4.96357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113917  Sterimol/B1: 2.51231  Sterimol/B2: 3.83141  Sterimol/B3: 4.22209
  Sterimol/B4: 12.2839  Sterimol/L: 16.0865 
 
 Surface and Volume Properties
  Accessible surface: 683.967  Positive charged surface: 452.605  Negative charged surface: 231.362  Volume: 383.25
  Hydrophobic surface: 555.589  Hydrophilic surface: 128.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01125930
COMGENEX-ZINC00736968