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


CHEMDIV-ZINC00174660

 MMsINC code: MMs00835631
Type: Neutral
Formula: C17H19NO2
SMILES:   O1c2c(OCC1C(NCc1ccccc1)C)cccc2
InChI:   InChI=1/C17H19NO2/c1-13(18-11-14-7-3-2-4-8-14)17-12-19-15-9-5-6-10-16(15)20-17/h2-10,13,17-18H,11-12H2,1H3/t13-,17+/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)=72.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.49653  SlogP: 3.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959362  Sterimol/B1: 2.0881  Sterimol/B2: 2.26731  Sterimol/B3: 5.3269
  Sterimol/B4: 6.79374  Sterimol/L: 15.7992 
 
 Surface and Volume Properties
  Accessible surface: 522.144  Positive charged surface: 334.742  Negative charged surface: 187.402  Volume: 277.25
  Hydrophobic surface: 475.753  Hydrophilic surface: 46.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00835632
CHEMDIV-ZINC00174660