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


IBS-ZINC02241708

 MMsINC code: MMs01813544
Type: Ionized
Formula: C23H26N3O3+
SMILES:   O(C(=O)c1n(c2c(cc(cc2)C)c1NC(=O)C[NH+]1CCc2c(C1)cccc2)C)C
InChI:   InChI=1/C23H25N3O3/c1-15-8-9-19-18(12-15)21(22(25(19)2)23(28)29-3)24-20(27)14-26-11-10-16-6-4-5-7-17(16)13-26/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,27)/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)=70.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -4.60472  SlogP: 2.47859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563868  Sterimol/B1: 2.29314  Sterimol/B2: 3.33614  Sterimol/B3: 4.57906
  Sterimol/B4: 11.0791  Sterimol/L: 17.6949 
 
 Surface and Volume Properties
  Accessible surface: 687.691  Positive charged surface: 482.759  Negative charged surface: 198.795  Volume: 389.125
  Hydrophobic surface: 613.085  Hydrophilic surface: 74.606
 
 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:


MMs01813543
IBS-ZINC02241708