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


CHEMDIV-ZINC06819580

 MMsINC code: MMs01043116
Type: Neutral
Formula: C21H21N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(C)c2ccccc2C)-c2cc(ccc12)C
InChI:   InChI=1/C21H21N3O2/c1-14-8-9-19-17(10-14)21-16(13-26-19)11-22-24(21)12-20(25)23(3)18-7-5-4-6-15(18)2/h4-11H,12-13H2,1-3H3

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)=121.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.80772  SlogP: 4.25514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141808  Sterimol/B1: 2.34595  Sterimol/B2: 3.57856  Sterimol/B3: 4.69851
  Sterimol/B4: 9.58702  Sterimol/L: 14.431 
 
 Surface and Volume Properties
  Accessible surface: 585.91  Positive charged surface: 380.707  Negative charged surface: 205.204  Volume: 342.875
  Hydrophobic surface: 523.841  Hydrophilic surface: 62.069
 
 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.