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


ASINEX-ZINC00778770

 MMsINC code: MMs00158277
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)Cc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H32N2O3/c28-25(26-17-24-7-4-16-29-24)22-12-14-27(15-13-22)18-20-8-10-23(11-9-20)30-19-21-5-2-1-3-6-21/h1-3,5-6,8-11,22,24H,4,7,12-19H2,(H,26,28)/t24-/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)=84.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.25106  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334328  Sterimol/B1: 2.96801  Sterimol/B2: 3.22817  Sterimol/B3: 4.04125
  Sterimol/B4: 9.44564  Sterimol/L: 21.4018 
 
 Surface and Volume Properties
  Accessible surface: 763.34  Positive charged surface: 545.355  Negative charged surface: 217.985  Volume: 419
  Hydrophobic surface: 701.126  Hydrophilic surface: 62.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00158278
ASINEX-ZINC00778770