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


ENAMINE-ZINC06841419

 MMsINC code: MMs01702896
Type: Neutral
Formula: C20H27N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1ccccc1OCC
InChI:   InChI=1/C20H26N2O3/c1-2-24-18-10-5-4-9-16(18)20(23)21-15-17(19-11-8-14-25-19)22-12-6-3-7-13-22/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,21,23)/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)=31.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -4.05572  SlogP: 2.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869038  Sterimol/B1: 2.54211  Sterimol/B2: 3.61915  Sterimol/B3: 3.79002
  Sterimol/B4: 9.01375  Sterimol/L: 13.7996 
 
 Surface and Volume Properties
  Accessible surface: 617.442  Positive charged surface: 436.444  Negative charged surface: 180.997  Volume: 351.625
  Hydrophobic surface: 573.203  Hydrophilic surface: 44.239
 
 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


MMs01702897
ENAMINE-ZINC06841419