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


CHEMBLOCK-ZINC01227931

 MMsINC code: MMs00517691
Type: Ionized
Formula: C21H25N2O3+
SMILES:   Oc1ccc2n(c(C)c(c2c1C[NH+](C)C)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C21H24N2O3/c1-5-26-21(25)19-14(2)23(15-9-7-6-8-10-15)17-11-12-18(24)16(20(17)19)13-22(3)4/h6-12,24H,5,13H2,1-4H3/p+1

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)=62.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -3.90009  SlogP: 2.73212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815187  Sterimol/B1: 2.42516  Sterimol/B2: 2.5531  Sterimol/B3: 4.92856
  Sterimol/B4: 9.76907  Sterimol/L: 15.6019 
 
 Surface and Volume Properties
  Accessible surface: 602.416  Positive charged surface: 424.942  Negative charged surface: 174.758  Volume: 357.875
  Hydrophobic surface: 487.771  Hydrophilic surface: 114.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00517690
CHEMBLOCK-ZINC01227931