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


IBS-ZINC04089917

 MMsINC code: MMs01880252
Type: Neutral
Formula: C22H31N3O4
SMILES:   OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)C(C)C
InChI:   InChI=1/C22H31N3O4/c1-15(2)18(20(27)28)24-21(29)22(16-7-4-3-5-8-16)10-13-25(14-11-22)19(26)17-9-6-12-23-17/h3-5,7-8,15,17-18,23H,6,9-14H2,1-2H3,(H,24,29)(H,27,28)/t17-,18-/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)=108.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.00647  SlogP: 1.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114953  Sterimol/B1: 3.36044  Sterimol/B2: 4.40947  Sterimol/B3: 4.82351
  Sterimol/B4: 7.31991  Sterimol/L: 16.4392 
 
 Surface and Volume Properties
  Accessible surface: 652.176  Positive charged surface: 450.806  Negative charged surface: 201.37  Volume: 394.125
  Hydrophobic surface: 473.842  Hydrophilic surface: 178.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.