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


ENAMINE-ZINC06650913

 MMsINC code: MMs01691747
Type: Neutral
Formula: C23H25NO2
SMILES:   O(CC(O)c1ccccc1)c1ccc(cc1)CNCCc1ccccc1
InChI:   InChI=1/C23H25NO2/c25-23(21-9-5-2-6-10-21)18-26-22-13-11-20(12-14-22)17-24-16-15-19-7-3-1-4-8-19/h1-14,23-25H,15-18H2/t23-/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)=91.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -4.57049  SlogP: 4.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304843  Sterimol/B1: 3.45628  Sterimol/B2: 3.52452  Sterimol/B3: 3.90336
  Sterimol/B4: 6.02724  Sterimol/L: 22.1299 
 
 Surface and Volume Properties
  Accessible surface: 692.656  Positive charged surface: 415.726  Negative charged surface: 276.93  Volume: 366.875
  Hydrophobic surface: 624.408  Hydrophilic surface: 68.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01691748
ENAMINE-ZINC06650913