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


PUBCHEM-ZINC05274083

MMsINC code: MMs03229285

Type: Neutral
Formula: C16H21N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m1/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)=70.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -2.30033  SlogP: 1.26307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132599  Sterimol/B1: 3.10482  Sterimol/B2: 3.96359  Sterimol/B3: 3.97309
  Sterimol/B4: 7.58163  Sterimol/L: 14.9976 
 
 Surface and Volume Properties
  Accessible surface: 540.88  Positive charged surface: 337.925  Negative charged surface: 199.414  Volume: 293.375
  Hydrophobic surface: 309.989  Hydrophilic surface: 230.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.