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


ENAMINE-ZINC06384201

 MMsINC code: MMs01662740
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H26N2O3/c1-13-6-5-9-17(14(13)2)22-19(23)12-25-20(24)10-15-11-21-18-8-4-3-7-16(15)18/h3-4,7-8,11,13-14,17,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,14-,17-/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)=69.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.47868  SlogP: 3.19447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348575  Sterimol/B1: 2.24765  Sterimol/B2: 3.65758  Sterimol/B3: 4.60835
  Sterimol/B4: 5.78581  Sterimol/L: 19.216 
 
 Surface and Volume Properties
  Accessible surface: 635.749  Positive charged surface: 422.968  Negative charged surface: 209.262  Volume: 341.625
  Hydrophobic surface: 479.735  Hydrophilic surface: 156.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.