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


ENAMINE-ZINC03329206

 MMsINC code: MMs01375505
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2NCc1ccc(cc1)C)C
InChI:   InChI=1/C19H21N3S/c1-12-3-6-14(7-4-12)10-20-18-17-15-8-5-13(2)9-16(15)23-19(17)22-11-21-18/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,20,21,22)/t13-/m0/s1

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)=57.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -6.50624  SlogP: 5.00296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670366  Sterimol/B1: 3.33628  Sterimol/B2: 3.57287  Sterimol/B3: 3.70012
  Sterimol/B4: 9.42285  Sterimol/L: 14.9115 
 
 Surface and Volume Properties
  Accessible surface: 589.258  Positive charged surface: 387.962  Negative charged surface: 195.913  Volume: 321.5
  Hydrophobic surface: 485.367  Hydrophilic surface: 103.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.