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


CHEMBLOCK-ZINC04740175

 MMsINC code: MMs00575323
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-16-23(18-4-2-3-5-19(18)24-16)20(27)14-26-10-8-25(9-11-26)13-17-6-7-21-22(12-17)29-15-28-21/h2-7,12,24H,8-11,13-15H2,1H3

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)=134.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.9607  SlogP: 3.47192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439584  Sterimol/B1: 2.49355  Sterimol/B2: 3.20469  Sterimol/B3: 4.4666
  Sterimol/B4: 7.67491  Sterimol/L: 20.7913 
 
 Surface and Volume Properties
  Accessible surface: 663.886  Positive charged surface: 454.882  Negative charged surface: 203.785  Volume: 380.25
  Hydrophobic surface: 548.857  Hydrophilic surface: 115.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00575324
CHEMBLOCK-ZINC04740175