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


COMGENEX-ZINC04157832

 MMsINC code: MMs01129802
Type: Neutral
Formula: C21H26N3O3+
SMILES:   O(C)c1ccccc1C(CC(=O)NCCOC)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C21H25N3O3/c1-15-8-10-24-18(14-23-20(24)12-15)17(13-21(25)22-9-11-26-2)16-6-4-5-7-19(16)27-3/h4-8,10,12,14,17H,9,11,13H2,1-3H3,(H,22,25)/p+1/t17-/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)=59.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -2.99965  SlogP: 2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131205  Sterimol/B1: 2.40008  Sterimol/B2: 3.65815  Sterimol/B3: 4.70819
  Sterimol/B4: 11.8132  Sterimol/L: 16.2172 
 
 Surface and Volume Properties
  Accessible surface: 677.989  Positive charged surface: 533.636  Negative charged surface: 144.354  Volume: 374.25
  Hydrophobic surface: 573.187  Hydrophilic surface: 104.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01129803
COMGENEX-ZINC04157832