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


PUBCHEM-ZINC05939927

 MMsINC code: MMs03453719
Type: Ionized
Formula: C22H24N3O3+
SMILES:   OC1CCc2c3c(c4c5c(n(c4c2CC1)CCC[NH3+])cccc5)C(=O)NC3=O
InChI:   InChI=1/C22H23N3O3/c23-10-3-11-25-16-5-2-1-4-15(16)17-19-18(21(27)24-22(19)28)13-8-6-12(26)7-9-14(13)20(17)25/h1-2,4-5,12,26H,3,6-11,23H2,(H,24,27,28)/p+1/t12-/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)=57.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -4.35995  SlogP: 1.81614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711742  Sterimol/B1: 2.50929  Sterimol/B2: 3.10838  Sterimol/B3: 3.3465
  Sterimol/B4: 10.158  Sterimol/L: 13.0536 
 
 Surface and Volume Properties
  Accessible surface: 597.757  Positive charged surface: 410.857  Negative charged surface: 175.763  Volume: 361.25
  Hydrophobic surface: 358.11  Hydrophilic surface: 239.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03453718
PUBCHEM-ZINC05939927