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


CHEMDIV-ZINC04102046

 MMsINC code: MMs00926483
Type: Neutral
Formula: C18H29NO2
SMILES:   OC1CC(NC(C)(C)C1CCC(O)c1ccccc1)(C)C
InChI:   InChI=1/C18H29NO2/c1-17(2)12-16(21)14(18(3,4)19-17)10-11-15(20)13-8-6-5-7-9-13/h5-9,14-16,19-21H,10-12H2,1-4H3/t14-,15+,16+/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)=76.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.85962  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110954  Sterimol/B1: 2.49873  Sterimol/B2: 2.86671  Sterimol/B3: 5.24621
  Sterimol/B4: 5.96009  Sterimol/L: 15.8125 
 
 Surface and Volume Properties
  Accessible surface: 544.916  Positive charged surface: 369.957  Negative charged surface: 174.959  Volume: 313.375
  Hydrophobic surface: 400.35  Hydrophilic surface: 144.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00926484
CHEMDIV-ZINC04102046