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


IBS-ZINC06624563

 MMsINC code: MMs01958682
Type: Ionized
Formula: C22H24N3O+
SMILES:   O=C1N(c2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cccc2)CC(C)C
InChI:   InChI=1/C22H23N3O/c1-14(2)13-25-19-10-6-4-8-17(19)22(21(25)26)20-16(11-12-23-22)15-7-3-5-9-18(15)24-20/h3-10,14,23-24H,11-13H2,1-2H3/p+1/t22-/m1/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)=68.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -4.47127  SlogP: 2.84507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209245  Sterimol/B1: 2.77741  Sterimol/B2: 3.92843  Sterimol/B3: 4.89551
  Sterimol/B4: 7.47017  Sterimol/L: 16.2707 
 
 Surface and Volume Properties
  Accessible surface: 594.667  Positive charged surface: 389.921  Negative charged surface: 198.758  Volume: 350.75
  Hydrophobic surface: 496.084  Hydrophilic surface: 98.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01958681
IBS-ZINC06624563