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


CHEMBLOCK-ZINC04708830

 MMsINC code: MMs00571671
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1CC[NH+](CC1)Cc1c2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)ccc1O
InChI:   InChI=1/C24H28N2O5/c1-4-31-24(28)22-16(2)26(17-5-7-18(29-3)8-6-17)20-9-10-21(27)19(23(20)22)15-25-11-13-30-14-12-25/h5-10,27H,4,11-15H2,1-3H3/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)=97.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.24195  SlogP: 2.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816278  Sterimol/B1: 2.19138  Sterimol/B2: 2.96862  Sterimol/B3: 5.01688
  Sterimol/B4: 11.1498  Sterimol/L: 18.9663 
 
 Surface and Volume Properties
  Accessible surface: 691.219  Positive charged surface: 521.041  Negative charged surface: 167.193  Volume: 415.375
  Hydrophobic surface: 583.295  Hydrophilic surface: 107.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00571670
CHEMBLOCK-ZINC04708830