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


ENAMINE-ZINC05267522

 MMsINC code: MMs01605890
Type: Neutral
Formula: C16H21N3OS
SMILES:   s1c2CCC(Cc2cc1C(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C16H21N3OS/c1-12-3-4-14-13(9-12)10-15(21-14)16(20)18-5-2-7-19-8-6-17-11-19/h6,8,10-12H,2-5,7,9H2,1H3,(H,18,20)/t12-/m1/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)=22.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -3.43605  SlogP: 3.15584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257299  Sterimol/B1: 3.30261  Sterimol/B2: 3.91453  Sterimol/B3: 4.09958
  Sterimol/B4: 4.42515  Sterimol/L: 19.1491 
 
 Surface and Volume Properties
  Accessible surface: 579.32  Positive charged surface: 420.509  Negative charged surface: 158.81  Volume: 300.75
  Hydrophobic surface: 474.074  Hydrophilic surface: 105.246
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.