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


ENAMINE-ZINC05752743

 MMsINC code: MMs01637429
Type: Neutral
Formula: C17H20N2O
SMILES:   O=C(Nc1ccc(cc1)C)CNC(C)c1ccccc1
InChI:   InChI=1/C17H20N2O/c1-13-8-10-16(11-9-13)19-17(20)12-18-14(2)15-6-4-3-5-7-15/h3-11,14,18H,12H2,1-2H3,(H,19,20)/t14-/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)=79.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.92294  SlogP: 3.37982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538904  Sterimol/B1: 3.33756  Sterimol/B2: 3.50487  Sterimol/B3: 3.91492
  Sterimol/B4: 4.88227  Sterimol/L: 17.4168 
 
 Surface and Volume Properties
  Accessible surface: 555.216  Positive charged surface: 340.569  Negative charged surface: 214.647  Volume: 283.625
  Hydrophobic surface: 481.622  Hydrophilic surface: 73.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01637430
ENAMINE-ZINC05752743