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


PEAKDALE-ZINC01502615

 MMsINC code: MMs02612803
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1cn(nc1)-c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C21H23N3O2/c1-21(2,3)20(25)23-17-7-9-18(10-8-17)24-14-16(13-22-24)15-5-11-19(26-4)12-6-15/h5-14H,1-4H3,(H,23,25)

Download   format file 
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)=106.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.83031  SlogP: 4.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157551  Sterimol/B1: 2.51038  Sterimol/B2: 4.24465  Sterimol/B3: 4.28559
  Sterimol/B4: 4.55352  Sterimol/L: 21.3942 
 
 Surface and Volume Properties
  Accessible surface: 640.979  Positive charged surface: 401.057  Negative charged surface: 239.922  Volume: 352.5
  Hydrophobic surface: 523.96  Hydrophilic surface: 117.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.