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


AURORAFEINCHEMIE-ZINC04000323

 MMsINC code: MMs00460569
Type: Neutral
Formula: C17H22N2O3
SMILES:   OC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(CC)C
InChI:   InChI=1/C17H22N2O3/c1-5-11(3)15(17(21)22)18-16(20)14-9-12-8-10(2)6-7-13(12)19(14)4/h6-9,11,15H,5H2,1-4H3,(H,18,20)(H,21,22)/t11-,15+/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)=45.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.58357  SlogP: 3.07502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854033  Sterimol/B1: 2.27139  Sterimol/B2: 2.43016  Sterimol/B3: 5.69135
  Sterimol/B4: 7.22359  Sterimol/L: 15.5219 
 
 Surface and Volume Properties
  Accessible surface: 569.849  Positive charged surface: 352.179  Negative charged surface: 211.701  Volume: 301.5
  Hydrophobic surface: 419.027  Hydrophilic surface: 150.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00460570
AURORAFEINCHEMIE-ZINC04000323