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


AURORAFEINCHEMIE-ZINC02150825

 MMsINC code: MMs00451672
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(N)CC(=O)N)Cc1ccccc1
InChI:   InChI=1/C17H25N3O4/c1-17(2,3)24-16(23)13(9-11-7-5-4-6-8-11)20-15(22)12(18)10-14(19)21/h4-8,12-13H,9-10,18H2,1-3H3,(H2,19,21)(H,20,22)/t12-,13-/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)=87.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -2.83412  SlogP: 0.25827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139866  Sterimol/B1: 2.92829  Sterimol/B2: 4.60008  Sterimol/B3: 4.97485
  Sterimol/B4: 8.82557  Sterimol/L: 13.9462 
 
 Surface and Volume Properties
  Accessible surface: 615.842  Positive charged surface: 406.067  Negative charged surface: 209.774  Volume: 329
  Hydrophobic surface: 368.264  Hydrophilic surface: 247.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00451673
AURORAFEINCHEMIE-ZINC02150825