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


NCID-ZINC01608378

 MMsINC code: MMs02259853
Type: Neutral
Formula: C20H24N2O2
SMILES:   O=C(C(N)CCCCC(N)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N2O2/c21-17(19(23)15-9-3-1-4-10-15)13-7-8-14-18(22)20(24)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,21-22H2/t17-,18-/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)=98.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.97884  SlogP: 2.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599966  Sterimol/B1: 2.43505  Sterimol/B2: 3.22654  Sterimol/B3: 4.7283
  Sterimol/B4: 7.21913  Sterimol/L: 18.0979 
 
 Surface and Volume Properties
  Accessible surface: 621.408  Positive charged surface: 364.246  Negative charged surface: 257.162  Volume: 336
  Hydrophobic surface: 454.685  Hydrophilic surface: 166.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02259854
NCID-ZINC01608378