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


CHEMBLOCK-ZINC04717974

 MMsINC code: MMs00572834
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C1CCCC1)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H26N2O2/c1-26-18-10-11-21-20(14-18)19-12-13-24-22(23(19)25-21)15-6-8-17(9-7-15)27-16-4-2-3-5-16/h6-11,14,16,22,24-25H,2-5,12-13H2,1H3/t22-/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)=94.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.57665  SlogP: 4.82847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459038  Sterimol/B1: 2.1316  Sterimol/B2: 3.86096  Sterimol/B3: 3.95386
  Sterimol/B4: 9.26632  Sterimol/L: 19.3955 
 
 Surface and Volume Properties
  Accessible surface: 655.079  Positive charged surface: 476.412  Negative charged surface: 172.736  Volume: 364.125
  Hydrophobic surface: 607.359  Hydrophilic surface: 47.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00572835
CHEMBLOCK-ZINC04717974