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


CHEMBRIDGE-ZINC05023148

MMsINC code: MMs00828229

Type: Ionized
Formula: C22H32N3O+
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C22H31N3O/c26-21(23-22-13-18-10-19(14-22)12-20(11-18)15-22)25-8-6-24(7-9-25)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H,23,26)/p+1/t18-,19+,20-,22-

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)=57.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.11506  SlogP: 2.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651202  Sterimol/B1: 2.9198  Sterimol/B2: 3.21266  Sterimol/B3: 4.67119
  Sterimol/B4: 6.54198  Sterimol/L: 18.0957 
 
 Surface and Volume Properties
  Accessible surface: 633.78  Positive charged surface: 499.962  Negative charged surface: 133.818  Volume: 370.875
  Hydrophobic surface: 587.05  Hydrophilic surface: 46.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00828228
CHEMBRIDGE-ZINC05023148