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


ENAMINE-ZINC06650007

 MMsINC code: MMs01691048
Type: Ionized
Formula: C18H25N2O2+
SMILES:   OC(Cn1cc(c2c1cccc2)C=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C18H24N2O2/c1-14-6-8-19(9-7-14)11-16(22)12-20-10-15(13-21)17-4-2-3-5-18(17)20/h2-5,10,13-14,16,22H,6-9,11-12H2,1H3/p+1/t16-/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)=44.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -2.51523  SlogP: 1.3959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985718  Sterimol/B1: 2.25761  Sterimol/B2: 4.49837  Sterimol/B3: 5.23795
  Sterimol/B4: 6.0074  Sterimol/L: 15.8805 
 
 Surface and Volume Properties
  Accessible surface: 572.717  Positive charged surface: 410.525  Negative charged surface: 157.01  Volume: 314.375
  Hydrophobic surface: 437.565  Hydrophilic surface: 135.152
 
 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:  
   
Parent related molecule:


MMs01691047
ENAMINE-ZINC06650007