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


NCID-ZINC01588624

 MMsINC code: MMs02244101
Type: Ionized
Formula: C22H31N2O4+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C(CCCCC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H30N2O4/c1-15-7-10-18(11-8-15)24-22(28)6-4-3-5-16(2)23-14-21(27)17-9-12-19(25)20(26)13-17/h7-13,16,21,23,25-27H,3-6,14H2,1-2H3,(H,24,28)/p+1/t16-,21-/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)=54.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -3.45934  SlogP: 2.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341117  Sterimol/B1: 2.96853  Sterimol/B2: 3.97731  Sterimol/B3: 4.26005
  Sterimol/B4: 8.15299  Sterimol/L: 21.9253 
 
 Surface and Volume Properties
  Accessible surface: 743.365  Positive charged surface: 508.508  Negative charged surface: 234.857  Volume: 397.25
  Hydrophobic surface: 543.084  Hydrophilic surface: 200.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02244100
NCID-ZINC01588624