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


IBS-ZINC05150492

 MMsINC code: MMs01924676
Type: Ionized
Formula: C21H32N3O+
SMILES:   OC12C(CCCC1)C([NH+](CC2)CC#N)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H31N3O/c1-3-23(4-2)18-10-8-17(9-11-18)20-19-7-5-6-12-21(19,25)13-15-24(20)16-14-22/h8-11,19-20,25H,3-7,12-13,15-16H2,1-2H3/p+1/t19-,20-,21-/m0/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)=65.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.507 g/mol  logS: -3.68491  SlogP: 2.40288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114532  Sterimol/B1: 2.56687  Sterimol/B2: 5.17204  Sterimol/B3: 5.32092
  Sterimol/B4: 6.99651  Sterimol/L: 14.59 
 
 Surface and Volume Properties
  Accessible surface: 618.803  Positive charged surface: 460.781  Negative charged surface: 158.023  Volume: 370.375
  Hydrophobic surface: 442.494  Hydrophilic surface: 176.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01924675
IBS-ZINC05150492