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


ENAMINE-ZINC04824079

 MMsINC code: MMs01553339
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C(=O)c1n[nH]c2c1cccc2)C(C(=O)Nc1ccccc1C(CC)C)C
InChI:   InChI=1/C21H23N3O3/c1-4-13(2)15-9-5-7-11-17(15)22-20(25)14(3)27-21(26)19-16-10-6-8-12-18(16)23-24-19/h5-14H,4H2,1-3H3,(H,22,25)(H,23,24)/t13-,14-/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)=112.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -6.23202  SlogP: 4.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606513  Sterimol/B1: 1.97353  Sterimol/B2: 2.46785  Sterimol/B3: 5.61561
  Sterimol/B4: 8.95588  Sterimol/L: 18.2611 
 
 Surface and Volume Properties
  Accessible surface: 654.91  Positive charged surface: 388.618  Negative charged surface: 260.65  Volume: 356.125
  Hydrophobic surface: 472.416  Hydrophilic surface: 182.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.