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


NCID-ZINC04995098

 MMsINC code: MMs02425942
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=CNC1CCCCC1c1ccc(cc1)C1CCCCC1NC=O
InChI:   InChI=1/C20H28N2O2/c23-13-21-19-7-3-1-5-17(19)15-9-11-16(12-10-15)18-6-2-4-8-20(18)22-14-24/h9-14,17-20H,1-8H2,(H,21,23)(H,22,24)/t17-,18+,19-,20-/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)=60.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.8805  SlogP: 3.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800841  Sterimol/B1: 2.75402  Sterimol/B2: 4.79468  Sterimol/B3: 5.11691
  Sterimol/B4: 5.57038  Sterimol/L: 16.2622 
 
 Surface and Volume Properties
  Accessible surface: 585.985  Positive charged surface: 436.971  Negative charged surface: 149.014  Volume: 335.75
  Hydrophobic surface: 459.276  Hydrophilic surface: 126.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.