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


IFLAB-ZINC00252633

 MMsINC code: MMs01978009
Type: Neutral
Formula: C16H19N3O3
SMILES:   O1CCCC1CNC=1NC(=O)N(c2ccccc2C)C(=O)C=1
InChI:   InChI=1/C16H19N3O3/c1-11-5-2-3-7-13(11)19-15(20)9-14(18-16(19)21)17-10-12-6-4-8-22-12/h2-3,5,7,9,12,17H,4,6,8,10H2,1H3,(H,18,21)/t12-/m0/s1

Download   format file 
Drug Similarity  |  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)=54.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.10811  SlogP: 1.66122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605684  Sterimol/B1: 2.31984  Sterimol/B2: 3.16364  Sterimol/B3: 4.64894
  Sterimol/B4: 6.07896  Sterimol/L: 17.639 
 
 Surface and Volume Properties
  Accessible surface: 547.776  Positive charged surface: 358.811  Negative charged surface: 188.965  Volume: 284.375
  Hydrophobic surface: 432.252  Hydrophilic surface: 115.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.