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


PUBCHEM-ZINC06929799

 MMsINC code: MMs03905108
Type: Neutral
Formula: C17H21NO
SMILES:   OC(CN(C(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-14(15-9-5-3-6-10-15)18(2)13-17(19)16-11-7-4-8-12-16/h3-12,14,17,19H,13H2,1-2H3/t14-,17-/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)=81.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.1489  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144542  Sterimol/B1: 3.03182  Sterimol/B2: 3.86151  Sterimol/B3: 3.91282
  Sterimol/B4: 7.51183  Sterimol/L: 12.9491 
 
 Surface and Volume Properties
  Accessible surface: 502.19  Positive charged surface: 317.969  Negative charged surface: 184.221  Volume: 276
  Hydrophobic surface: 455.496  Hydrophilic surface: 46.694
 
 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


MMs03905109
PUBCHEM-ZINC06929799