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


AURORAFEINCHEMIE-ZINC04085344

 MMsINC code: MMs00468063
Type: Neutral
Formula: C21H31N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)C(CC)C
InChI:   InChI=1/C21H31N3O4/c1-3-14(2)18(21(27)28)23-19(25)16-9-11-24(12-10-16)20(26)17(22)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13,22H2,1-2H3,(H,23,25)(H,27,28)/t14-,17+,18+/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)=86.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -2.90109  SlogP: 1.41047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556978  Sterimol/B1: 2.11454  Sterimol/B2: 2.77634  Sterimol/B3: 4.47147
  Sterimol/B4: 9.09314  Sterimol/L: 18.2918 
 
 Surface and Volume Properties
  Accessible surface: 684.257  Positive charged surface: 447.414  Negative charged surface: 236.843  Volume: 387.625
  Hydrophobic surface: 462.101  Hydrophilic surface: 222.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.