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


PUBCHEM-ZINC06870158

 MMsINC code: MMs03883962
Type: Ionized
Formula: C20H21N2O3+
SMILES:   o1c(ccc1C[NH2+]Cc1cccnc1)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O3/c1-2-24-20(23)17-7-5-16(6-8-17)19-10-9-18(25-19)14-22-13-15-4-3-11-21-12-15/h3-12,22H,2,13-14H2,1H3/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)=44.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -4.46644  SlogP: 3.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356407  Sterimol/B1: 2.83538  Sterimol/B2: 3.87623  Sterimol/B3: 5.31433
  Sterimol/B4: 7.17614  Sterimol/L: 18.2987 
 
 Surface and Volume Properties
  Accessible surface: 652.079  Positive charged surface: 442.588  Negative charged surface: 209.491  Volume: 336
  Hydrophobic surface: 543.045  Hydrophilic surface: 109.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03883961
PUBCHEM-ZINC06870158