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


CHEMBRIDGE-ZINC02852623

 MMsINC code: MMs00727117
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/p+1/t17-/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)=58.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.58183  SlogP: 2.07712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183154  Sterimol/B1: 2.54975  Sterimol/B2: 3.38016  Sterimol/B3: 3.47253
  Sterimol/B4: 9.19326  Sterimol/L: 21.1171 
 
 Surface and Volume Properties
  Accessible surface: 722.365  Positive charged surface: 554.376  Negative charged surface: 162.284  Volume: 402.125
  Hydrophobic surface: 590.171  Hydrophilic surface: 132.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00727116
CHEMBRIDGE-ZINC02852623