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


CHEMBRIDGE-ZINC00029222

MMsINC code: MMs00583419

Type: Neutral
Formula: C16H17NO
SMILES:   O=C(Nc1cc(ccc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO/c1-11-5-8-14(9-6-11)16(18)17-15-10-12(2)4-7-13(15)3/h4-10H,1-3H3,(H,17,18)

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)=71.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -4.46318  SlogP: 3.86416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196976  Sterimol/B1: 2.47604  Sterimol/B2: 2.82068  Sterimol/B3: 4.45846
  Sterimol/B4: 4.99594  Sterimol/L: 15.176 
 
 Surface and Volume Properties
  Accessible surface: 502.298  Positive charged surface: 289.246  Negative charged surface: 213.052  Volume: 251.875
  Hydrophobic surface: 472.196  Hydrophilic surface: 30.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.