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


CHEMBRIDGE-ZINC04845148

 MMsINC code: MMs00801468
Type: Neutral
Formula: C18H29NO2
SMILES:   O1C(CN(CC1C)CCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)17-7-6-14(3)10-18(17)20-9-8-19-11-15(4)21-16(5)12-19/h6-7,10,13,15-16H,8-9,11-12H2,1-5H3/t15-,16+

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)=84.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.94388  SlogP: 3.60642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143045  Sterimol/B1: 2.23148  Sterimol/B2: 3.99951  Sterimol/B3: 4.48205
  Sterimol/B4: 8.75113  Sterimol/L: 14.4477 
 
 Surface and Volume Properties
  Accessible surface: 601.938  Positive charged surface: 446.947  Negative charged surface: 154.991  Volume: 318.25
  Hydrophobic surface: 507.364  Hydrophilic surface: 94.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00801469
CHEMBRIDGE-ZINC04845148