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


ENAMINE-ZINC06948572

 MMsINC code: MMs01716654
Type: Neutral
Formula: C19H25N2O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)COc1cc(ccc1)C
InChI:   InChI=1/C19H24N2O3/c1-15-6-4-7-16(12-15)24-14-19(22)20-13-17(18-8-5-11-23-18)21-9-2-3-10-21/h4-8,11-12,17H,2-3,9-10,13-14H2,1H3,(H,20,22)/p+1/t17-/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)=51.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.0271  SlogP: 1.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589245  Sterimol/B1: 2.50782  Sterimol/B2: 4.24806  Sterimol/B3: 4.71566
  Sterimol/B4: 6.01209  Sterimol/L: 17.5416 
 
 Surface and Volume Properties
  Accessible surface: 625.918  Positive charged surface: 423.24  Negative charged surface: 202.678  Volume: 335.875
  Hydrophobic surface: 564.032  Hydrophilic surface: 61.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01716655
ENAMINE-ZINC06948572