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


CHEMBRIDGE-ZINC04701749

MMsINC code: MMs00778082

Type: Ionized
Formula: C20H25N2O2+
SMILES:   O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C20H24N2O2/c1-16-2-4-17(5-3-16)14-21-20(23)19-8-6-18(7-9-19)15-22-10-12-24-13-11-22/h2-9H,10-15H2,1H3,(H,21,23)/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)=74.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.91137  SlogP: 1.87292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584084  Sterimol/B1: 2.42384  Sterimol/B2: 3.40296  Sterimol/B3: 4.24152
  Sterimol/B4: 7.87406  Sterimol/L: 18.8662 
 
 Surface and Volume Properties
  Accessible surface: 634.288  Positive charged surface: 448.035  Negative charged surface: 186.253  Volume: 341
  Hydrophobic surface: 549.141  Hydrophilic surface: 85.147
 
 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:


MMs00778081
CHEMBRIDGE-ZINC04701749