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


CHEMDIV-ZINC06747848

 MMsINC code: MMs01010162
Type: Neutral
Formula: C20H19N3O2
SMILES:   Oc1cc(ccc1)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C20H19N3O2/c1-2-11-23-19(14-9-6-10-15(24)12-14)16-17(13-7-4-3-5-8-13)21-22-18(16)20(23)25/h3-10,12,19,24H,2,11H2,1H3,(H,21,22)/t19-/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)=96.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.46649  SlogP: 3.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104118  Sterimol/B1: 2.90647  Sterimol/B2: 4.83218  Sterimol/B3: 5.53637
  Sterimol/B4: 5.97201  Sterimol/L: 14.9946 
 
 Surface and Volume Properties
  Accessible surface: 547.522  Positive charged surface: 336.379  Negative charged surface: 211.143  Volume: 319.375
  Hydrophobic surface: 370.9  Hydrophilic surface: 176.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.