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


PUBCHEM-ZINC05318467

MMsINC code: MMs03239047

Type: Ionized
Formula: C22H27N2O3+
SMILES:   OC1(c2c(CCc3ncccc13)cccc2)C(OCC1[NH+](CCCC1)C)=O
InChI:   InChI=1/C22H26N2O3/c1-24-14-5-4-8-17(24)15-27-21(25)22(26)18-9-3-2-7-16(18)11-12-20-19(22)10-6-13-23-20/h2-3,6-7,9-10,13,17,26H,4-5,8,11-12,14-15H2,1H3/p+1/t17-,22-/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)=101.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.0733  SlogP: 1.33794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194544  Sterimol/B1: 3.54606  Sterimol/B2: 3.80643  Sterimol/B3: 4.43443
  Sterimol/B4: 8.98723  Sterimol/L: 13.2162 
 
 Surface and Volume Properties
  Accessible surface: 577.828  Positive charged surface: 428.776  Negative charged surface: 149.052  Volume: 367.875
  Hydrophobic surface: 514.167  Hydrophilic surface: 63.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03239046
PUBCHEM-ZINC05318467