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


CHEMBLOCK-ZINC04343106

 MMsINC code: MMs00547819
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(C)c1cc2c([nH]c(C)c2CCN2CCC(=O)C(C)C2C)cc1
InChI:   InChI=1/C19H26N2O2/c1-12-14(3)21(10-8-19(12)22)9-7-16-13(2)20-18-6-5-15(23-4)11-17(16)18/h5-6,11-12,14,20H,7-10H2,1-4H3/t12-,14+/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)=64.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -2.74448  SlogP: 3.32679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730887  Sterimol/B1: 2.14426  Sterimol/B2: 3.59476  Sterimol/B3: 3.75321
  Sterimol/B4: 9.34914  Sterimol/L: 15.7358 
 
 Surface and Volume Properties
  Accessible surface: 576.492  Positive charged surface: 399.029  Negative charged surface: 172.416  Volume: 324.875
  Hydrophobic surface: 462.563  Hydrophilic surface: 113.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00547820
CHEMBLOCK-ZINC04343106