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


ENAMINE-ZINC03244121

MMsINC code: MMs01326553

Type: Neutral
Formula: C21H25NO3
SMILES:   O(C(=O)CCc1ccccc1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H25NO3/c1-17(12-13-18-8-4-2-5-9-18)22-20(23)16-25-21(24)15-14-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,22,23)/t17-/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)=55.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.24092  SlogP: 3.29984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346125  Sterimol/B1: 2.01295  Sterimol/B2: 3.4822  Sterimol/B3: 3.71394
  Sterimol/B4: 7.48127  Sterimol/L: 22.0816 
 
 Surface and Volume Properties
  Accessible surface: 681.617  Positive charged surface: 420.389  Negative charged surface: 261.228  Volume: 352.25
  Hydrophobic surface: 579.775  Hydrophilic surface: 101.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.