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


CHEMDIV-ZINC05142567

 MMsINC code: MMs00991620
Type: Neutral
Formula: C23H33N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCN(CC(C)C)CC(C)C
InChI:   InChI=1/C23H33N3O2/c1-18(2)15-25(16-19(3)4)14-12-24-22(27)17-26-13-8-11-21(26)23(28)20-9-6-5-7-10-20/h5-11,13,18-19H,12,14-17H2,1-4H3,(H,24,27)

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)=103.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -3.4798  SlogP: 3.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827556  Sterimol/B1: 2.4122  Sterimol/B2: 3.89911  Sterimol/B3: 6.32923
  Sterimol/B4: 7.05306  Sterimol/L: 19.1945 
 
 Surface and Volume Properties
  Accessible surface: 715.766  Positive charged surface: 469.14  Negative charged surface: 246.626  Volume: 406.5
  Hydrophobic surface: 560.429  Hydrophilic surface: 155.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00991621
CHEMDIV-ZINC05142567