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


CHEMDIV-ZINC06781724

 MMsINC code: MMs01021971
Type: Neutral
Formula: C21H23N3O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H23N3O2/c1-15-6-5-8-19(16(15)2)23-10-12-24(13-11-23)21(25)14-18-17-7-3-4-9-20(17)26-22-18/h3-9H,10-14H2,1-2H3

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)=144.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.63742  SlogP: 3.33591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439284  Sterimol/B1: 3.16961  Sterimol/B2: 4.14068  Sterimol/B3: 4.43824
  Sterimol/B4: 4.96616  Sterimol/L: 18.7925 
 
 Surface and Volume Properties
  Accessible surface: 615.709  Positive charged surface: 384.21  Negative charged surface: 228.859  Volume: 346.5
  Hydrophobic surface: 554.952  Hydrophilic surface: 60.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.