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


CHEMDIV-ZINC05034260

 MMsINC code: MMs00981119
Type: Neutral
Formula: C19H21N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NC1CCC(CC1)C)cccc2
InChI:   InChI=1/C19H21N3O3/c1-12-6-8-13(9-7-12)21-17(23)11-22-18-14-4-2-3-5-16(14)25-19(24)15(18)10-20-22/h2-5,10,12-13H,6-9,11H2,1H3,(H,21,23)/t12-,13-

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)=80.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -5.14934  SlogP: 3.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722919  Sterimol/B1: 2.70252  Sterimol/B2: 4.94336  Sterimol/B3: 5.30831
  Sterimol/B4: 5.92892  Sterimol/L: 15.9719 
 
 Surface and Volume Properties
  Accessible surface: 588.211  Positive charged surface: 389.833  Negative charged surface: 198.378  Volume: 322.125
  Hydrophobic surface: 447.943  Hydrophilic surface: 140.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.