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


CHEMBRIDGE-ZINC00452876

 MMsINC code: MMs00619312
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-4-23(5-2)21(25)19-15-24(17-9-7-6-8-10-17)22-20(19)16-11-13-18(26-3)14-12-16/h6-15H,4-5H2,1-3H3

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)=93.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.67891  SlogP: 4.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842566  Sterimol/B1: 2.29527  Sterimol/B2: 2.42829  Sterimol/B3: 5.86054
  Sterimol/B4: 10.5003  Sterimol/L: 17.4055 
 
 Surface and Volume Properties
  Accessible surface: 630.098  Positive charged surface: 394.744  Negative charged surface: 235.354  Volume: 355.625
  Hydrophobic surface: 535.69  Hydrophilic surface: 94.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.