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


ENAMINE-ZINC03423425

 MMsINC code: MMs01433136
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O(CC(O)Cn1c2c([nH+]c1NCCO)cccc2)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H25N3O3/c1-14-9-15(2)11-17(10-14)26-13-16(25)12-23-19-6-4-3-5-18(19)22-20(23)21-7-8-24/h3-6,9-11,16,24-25H,7-8,12-13H2,1-2H3,(H,21,22)/p+1/t16-/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)=26.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.45988  SlogP: 2.18274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710381  Sterimol/B1: 2.40906  Sterimol/B2: 4.3779  Sterimol/B3: 6.18575
  Sterimol/B4: 8.53042  Sterimol/L: 17.2923 
 
 Surface and Volume Properties
  Accessible surface: 668.202  Positive charged surface: 477.057  Negative charged surface: 191.145  Volume: 361.125
  Hydrophobic surface: 555.111  Hydrophilic surface: 113.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01433137
ENAMINE-ZINC03423425