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


PUBCHEM-ZINC01997813

 MMsINC code: MMs02840413
Type: Neutral
Formula: C20H23NO2
SMILES:   O(C(CN1CCCCC1)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-20(18-12-6-2-7-13-18)23-19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19H,3,8-9,14-16H2/t19-/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)=68.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.18655  SlogP: 4.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200048  Sterimol/B1: 2.40196  Sterimol/B2: 3.47085  Sterimol/B3: 4.16585
  Sterimol/B4: 10.9495  Sterimol/L: 12.9158 
 
 Surface and Volume Properties
  Accessible surface: 592.724  Positive charged surface: 380.74  Negative charged surface: 211.984  Volume: 323
  Hydrophobic surface: 570.607  Hydrophilic surface: 22.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02840414
PUBCHEM-ZINC01997813