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


IBS-ZINC04089286

 MMsINC code: MMs01880040
Type: Neutral
Formula: C23H33N3O4
SMILES:   OC(=O)C(NC(=O)C1(CCN(CC1)C(=O)C1NCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C23H33N3O4/c1-16(2)15-19(21(28)29)25-22(30)23(17-7-4-3-5-8-17)10-13-26(14-11-23)20(27)18-9-6-12-24-18/h3-5,7-8,16,18-19,24H,6,9-15H2,1-2H3,(H,25,30)(H,28,29)/t18-,19-/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)=107.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -3.83514  SlogP: 1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943461  Sterimol/B1: 3.58999  Sterimol/B2: 4.11312  Sterimol/B3: 5.99627
  Sterimol/B4: 7.25507  Sterimol/L: 17.7668 
 
 Surface and Volume Properties
  Accessible surface: 677.847  Positive charged surface: 474.683  Negative charged surface: 203.164  Volume: 411.25
  Hydrophobic surface: 492.636  Hydrophilic surface: 185.211
 
 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.