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


CHEMBLOCK-ZINC00036214

 MMsINC code: MMs00487345
Type: Neutral
Formula: C22H25NO2
SMILES:   O(CC1CCC=CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H25NO2/c24-18(16-25-15-17-8-2-1-3-9-17)14-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-2,4-7,10-13,17-18,24H,3,8-9,14-16H2/t17-,18+/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)=69.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.36562  SlogP: 4.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640932  Sterimol/B1: 2.90589  Sterimol/B2: 3.31819  Sterimol/B3: 4.17737
  Sterimol/B4: 8.99799  Sterimol/L: 17.2031 
 
 Surface and Volume Properties
  Accessible surface: 631.649  Positive charged surface: 407.017  Negative charged surface: 213.775  Volume: 350
  Hydrophobic surface: 569.384  Hydrophilic surface: 62.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.