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


ENAMINE-ZINC03596770

 MMsINC code: MMs01520111
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2C)C)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-14-8-10-17(15(2)12-14)22-19(25)13-24-20(26)18(23-21(24)27)11-9-16-6-4-3-5-7-16/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,22,25)(H,23,27)/t18-/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)=61.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.69645  SlogP: 2.79511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301294  Sterimol/B1: 2.45753  Sterimol/B2: 3.44328  Sterimol/B3: 3.94267
  Sterimol/B4: 6.34779  Sterimol/L: 21.3094 
 
 Surface and Volume Properties
  Accessible surface: 671.111  Positive charged surface: 400.041  Negative charged surface: 271.069  Volume: 359.75
  Hydrophobic surface: 536.802  Hydrophilic surface: 134.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.