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


ENAMINE-ZINC02645867

 MMsINC code: MMs01272092
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CNCc1ncccc1
InChI:   InChI=1/C23H26N2O2/c1-18-9-5-6-13-22(18)23(19-10-3-2-4-11-19)27-17-21(26)16-24-15-20-12-7-8-14-25-20/h2-14,21,23-24,26H,15-17H2,1H3/t21-,23-/m1/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)=111.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -3.96998  SlogP: 4.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781474  Sterimol/B1: 2.13109  Sterimol/B2: 4.67647  Sterimol/B3: 6.03009
  Sterimol/B4: 6.81062  Sterimol/L: 18.5514 
 
 Surface and Volume Properties
  Accessible surface: 687.179  Positive charged surface: 440.535  Negative charged surface: 246.644  Volume: 376.375
  Hydrophobic surface: 615.562  Hydrophilic surface: 71.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01272093
ENAMINE-ZINC02645867