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


CHEMBRIDGE-ZINC00280517

 MMsINC code: MMs00600638
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C)c1cc(NCC=2CCC(CC=2)C(C)=C)ccc1OC
InChI:   InChI=1/C18H25NO2/c1-13(2)15-7-5-14(6-8-15)12-19-16-9-10-17(20-3)18(11-16)21-4/h5,9-11,15,19H,1,6-8,12H2,2-4H3/t15-/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)=78.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.06232  SlogP: 4.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400498  Sterimol/B1: 3.15017  Sterimol/B2: 3.92756  Sterimol/B3: 4.21182
  Sterimol/B4: 5.32514  Sterimol/L: 18.6267 
 
 Surface and Volume Properties
  Accessible surface: 582.119  Positive charged surface: 445.259  Negative charged surface: 136.86  Volume: 307.875
  Hydrophobic surface: 501.422  Hydrophilic surface: 80.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.