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


AURORAFEINCHEMIE-ZINC04085412

 MMsINC code: MMs00468093
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(CC)C
InChI:   InChI=1/C16H22N2O3/c1-3-10(2)14(16(20)21)18-15(19)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)(H,20,21)/t10-,13+,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)=72.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.72363  SlogP: 1.58277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116074  Sterimol/B1: 2.4532  Sterimol/B2: 2.56566  Sterimol/B3: 5.27879
  Sterimol/B4: 6.56097  Sterimol/L: 15.6839 
 
 Surface and Volume Properties
  Accessible surface: 537.253  Positive charged surface: 346.258  Negative charged surface: 190.994  Volume: 285.5
  Hydrophobic surface: 362.612  Hydrophilic surface: 174.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468094
AURORAFEINCHEMIE-ZINC04085412